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1,4-Benzenediamine,N4-[(4-fluorophenyl)methyl]-2-nitro- (150812-21-8)

Identification
Name:1,4-Benzenediamine,N4-[(4-fluorophenyl)methyl]-2-nitro-
Synonyms:4-N-[(4-Fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine;
CAS:150812-21-8
Molecular Formula: C13H12FN3O2
Molecular Weight: 261.25
InChI: InChI=1/C13H12FN3O2/c14-10-3-1-9(2-4-10)8-16-11-5-6-12(15)13(7-11)17(18)19/h1-7,16H,8,15H2
Molecular Structure: (C13H12FN3O2) 4-N-[(4-Fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine;
Properties
Density:1.390
Refractive index:1.681
Specification:

The 2-Amino-5-[(4-fluorobenzyl)amino]-1-nitrobenzene with the cas number 150812-21-8 is also called 1,4-Benzenediamine,N4-[(4-fluorophenyl)methyl]-2-nitro-. The systematic name is N4-(4-fluorobenzyl)-2-nitrobenzene-1,4-diamine. Its molecular formula is C13H12FN3O2.

The properties of the chemical are: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.96; (4)ACD/LogD (pH 7.4): 2.96; (5)ACD/BCF (pH 5.5): 104.02; (6)ACD/BCF (pH 7.4): 104.09; (7)ACD/KOC (pH 5.5): 966.85; (8)ACD/KOC (pH 7.4): 967.55; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 83.87 Å2; (13)Index of Refraction: 1.681; (14)Molar Refractivity: 71.12 cm3; (15)Molar Volume: 187.9 cm3; (16)Polarizability: 28.19×10-24cm3; (17)Surface Tension: 61.7 dyne/cm; (18)Enthalpy of Vaporization: 69.31 kJ/mol; (19)Vapour Pressure: 7.96×10-8mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=N(=O)c1cc(ccc1N)NCc2ccc(F)cc2
(2)InChI: InChI=1/C13H12FN3O2/c14-10-3-1-9(2-4-10)8-16-11-5-6-12(15)13(7-11)17(18)19/h1-7,16H,8,15H2
(3)InChIKey: XTDZJOIEYRRRGJ-UHFFFAOYAE

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