4-nitro-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-diamine

• ChemBase ID: 232601
• Molecular Formular: C13H10F3N3O2
• Molecular Mass: 297.2326096
• Monoisotopic Mass: 297.07251124
• SMILES: [N+](=O)(c1cc(c(Nc2cc(C(F)(F)F)ccc2)cc1)N)[O-]
• Canonical SMILES: Nc1cc(ccc1Nc1cccc(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C13H10F3N3O2/c14-13(15,16)8-2-1-3-9(6-8)18-12-5-4-10(19(20)21)7-11(12)17/h1-7,18H,17H2
• InChIKey: YDUAABWRDNQOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-diamine
• IUPAC Traditional name: 4-nitro-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-diamine
• Synonyms: N-(2-amino-4-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]amine

Database IDs

• MDL Number: MFCD04614041
• PubChem SID: 164288511
• PubChem CID: 3760431

CALCULATED PROPERTIES

• Acid pKa: 15.448295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4020605
• LogD (pH = 7.4): 3.4020782
• Log P: 3.4020784
• Molar Refractivity: 72.543 cm^3
• Polarizability: 25.269444 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 4.032

Product Information

• Purity: 95%