1-N-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine

• ChemBase ID: 277178
• Molecular Formular: C13H11F3N2O
• Molecular Mass: 268.2344496
• Monoisotopic Mass: 268.08234764
• SMILES: C(Oc1ccc(Nc2ccc(N)cc2)cc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)Nc1ccc(cc1)N)(F)F
• InChI: InChI=1S/C13H11F3N2O/c14-13(15,16)19-12-7-5-11(6-8-12)18-10-3-1-9(17)2-4-10/h1-8,18H,17H2
• InChIKey: POWBCJNWNHXWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine
• IUPAC Traditional name: 1-N-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine
• Synonyms: 1-N-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine

Database IDs

• MDL Number: MFCD10690539
• PubChem SID: 164333088
• PubChem CID: 43148720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8318915
• LogD (pH = 7.4): 4.012484
• Log P: 4.015357
• Molar Refractivity: 62.3149 cm^3
• Polarizability: 23.971428 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.605

Product Information

• Purity: 95%