4-chloro-3,5-bis(trifluoromethyl)aniline

• ChemBase ID: 98600
• Molecular Formular: C8H4ClF6N
• Molecular Mass: 263.5674792
• Monoisotopic Mass: 262.99364613
• SMILES: Nc1cc(c(c(c1)C(F)(F)F)Cl)C(F)(F)F
• Canonical SMILES: Nc1cc(c(c(c1)C(F)(F)F)Cl)C(F)(F)F
• InChI: InChI=1S/C8H4ClF6N/c9-6-4(7(10,11)12)1-3(16)2-5(6)8(13,14)15/h1-2H,16H2
• InChIKey: PIKVAJGVDRGPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,5-bis(trifluoromethyl)aniline
• IUPAC Traditional name: 4-chloro-3,5-bis(trifluoromethyl)aniline
• Synonyms: 3,5-Bis(trifluoromethyl)-4-chloroaniline 97%

Database IDs

• CAS Number: 948014-37-7
• PubChem SID: 162084996
• PubChem CID: 45075729

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5039253
• LogD (pH = 7.4): 3.5040598
• Log P: 3.5040615
• Molar Refractivity: 47.5106 cm^3
• Polarizability: 16.397167 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant