bis({[3-(trifluoromethyl)phenyl]methyl})amine

• ChemBase ID: 250107
• Molecular Formular: C16H13F6N
• Molecular Mass: 333.2715392
• Monoisotopic Mass: 333.09521874
• SMILES: C(c1cc(CNCc2cc(C(F)(F)F)ccc2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CNCc1cccc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C16H13F6N/c17-15(18,19)13-5-1-3-11(7-13)9-23-10-12-4-2-6-14(8-12)16(20,21)22/h1-8,23H,9-10H2
• InChIKey: SHPHDCSCFBKTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis({[3-(trifluoromethyl)phenyl]methyl})amine
• IUPAC Traditional name: bis({[3-(trifluoromethyl)phenyl]methyl})amine
• Synonyms: N,N-bis[3-(trifluoromethyl)benzyl]amine

Database IDs

• MDL Number: MFCD07339248
• PubChem SID: 164306017
• PubChem CID: 7130668

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0537164
• LogD (pH = 7.4): 3.6234045
• Log P: 5.0117645
• Molar Refractivity: 75.866 cm^3
• Polarizability: 27.37131 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.434

Product Information

• Purity: 95%