4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline

• ChemBase ID: 9818
• Molecular Formular: C14H10F6N2
• Molecular Mass: 320.2330192
• Monoisotopic Mass: 320.07481765
• SMILES: c1(c2c(cc(cc2)N)C(F)(F)F)c(cc(cc1)N)C(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)c1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C14H10F6N2/c15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-6H,21-22H2
• InChIKey: NVKGJHAQGWCWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
• Synonyms: 2,2'-Bis(trifluoromethyl)-[1,1'-biphenyl]-4,4'-diamine; 2,2'-Bis(trifluoromethyl)-4,4'-diaminobiphenyl; 2,2'-Bis(trifluoromethyl)benzidine 97%; 2,2'-Bis(trifluoromethyl)benzidine

Database IDs

• CAS Number: 341-58-2
• MDL Number: MFCD00190155
• PubChem SID: 160973125
• PubChem CID: 629349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.714876
• LogD (pH = 7.4): 3.7182727
• Log P: 3.7183163
• Molar Refractivity: 72.5424 cm^3
• Polarizability: 25.809351 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-181°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%