3,5-dichloro-4-(trifluoromethyl)aniline

• ChemBase ID: 93327
• Molecular Formular: C7H4Cl2F3N
• Molecular Mass: 230.0145696
• Monoisotopic Mass: 228.96728915
• SMILES: Clc1cc(cc(c1C(F)(F)F)Cl)N
• Canonical SMILES: FC(c1c(Cl)cc(cc1Cl)N)(F)F
• InChI: InChI=1S/C7H4Cl2F3N/c8-4-1-3(13)2-5(9)6(4)7(10,11)12/h1-2H,13H2
• InChIKey: LOVGLWZIYWMBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 3,5-dichloro-4-(trifluoromethyl)aniline
• Synonyms: 3,5-Dichloro-4-(trifluoromethyl)aniline; 4-Amino-2,6-dichlorobenzotrifluoride

Database IDs

• CAS Number: 496052-55-2
• MDL Number: MFCD03788476
• PubChem SID: 162080012
• PubChem CID: 2779073

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2300522
• LogD (pH = 7.4): 3.2302551
• Log P: 3.2302577
• Molar Refractivity: 46.3417 cm^3
• Polarizability: 16.698011 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic