1-N-benzyl-4-(trifluoromethyl)benzene-1,2-diamine

• ChemBase ID: 230896
• Molecular Formular: C14H13F3N2
• Molecular Mass: 266.2616296
• Monoisotopic Mass: 266.10308309
• SMILES: C(c1cc(c(NCc2ccccc2)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1NCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2/c15-14(16,17)11-6-7-13(12(18)8-11)19-9-10-4-2-1-3-5-10/h1-8,19H,9,18H2
• InChIKey: UAUSRDXUDXPKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-benzyl-4-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-benzyl-4-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: N*1*-Benzyl-4-trifluoromethyl-benzene-1,2-diamine

Database IDs

• CAS Number: 66315-44-4
• MDL Number: MFCD00111135
• PubChem SID: 164286806
• PubChem CID: 694780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2074258
• LogD (pH = 7.4): 3.2192664
• Log P: 3.2194195
• Molar Refractivity: 71.5385 cm^3
• Polarizability: 25.03588 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.421

Product Information

• Purity: 95%