3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline

• ChemBase ID: 6784
• Molecular Formular: C15H12F6N2
• Molecular Mass: 334.2595992
• Monoisotopic Mass: 334.09046771
• SMILES: C(c1cc(ccc1)N)(c1cc(ccc1)N)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: Nc1cccc(c1)C(C(F)(F)F)(C(F)(F)F)c1cccc(c1)N
• InChI: InChI=1S/C15H12F6N2/c16-14(17,18)13(15(19,20)21,9-3-1-5-11(22)7-9)10-4-2-6-12(23)8-10/h1-8H,22-23H2
• InChIKey: UVUCUHVQYAPMEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
• IUPAC Traditional name: 3-[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
• Synonyms: 2,2-Bis(3-aminophenyl)hexafluoropropane; 2,2-Bis(3-aminophenyl)hexafluoropropane 98%

Database IDs

• CAS Number: 47250-53-3
• MDL Number: MFCD00191619
• PubChem SID: 160970091
• PubChem CID: 630566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7195518
• LogD (pH = 7.4): 3.7230635
• Log P: 3.7231083
• Molar Refractivity: 86.5791 cm^3
• Polarizability: 26.362745 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false