1,1,1-trifluoro-4-phenylbutane-2,3-diamine

• ChemBase ID: 281998
• Molecular Formular: C10H13F3N2
• Molecular Mass: 218.2188296
• Monoisotopic Mass: 218.10308309
• SMILES: C(C(C(Cc1ccccc1)N)N)(F)(F)F
• Canonical SMILES: NC(C(C(F)(F)F)N)Cc1ccccc1
• InChI: InChI=1S/C10H13F3N2/c11-10(12,13)9(15)8(14)6-7-4-2-1-3-5-7/h1-5,8-9H,6,14-15H2
• InChIKey: QVVAVUSJVMSJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-phenylbutane-2,3-diamine
• IUPAC Traditional name: 1,1,1-trifluoro-4-phenylbutane-2,3-diamine
• Synonyms: 1,1,1-trifluoro-4-phenylbutane-2,3-diamine

Database IDs

• MDL Number: MFCD16547816
• PubChem SID: 180667529
• PubChem CID: 47003649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.237422
• LogD (pH = 7.4): 0.083308436
• Log P: 1.6653221
• Molar Refractivity: 52.0267 cm^3
• Polarizability: 19.88116 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.778

Product Information

• Purity: 95%