6-chloro-2,3-difluoro-4-(trifluoromethyl)aniline

• ChemBase ID: 97222
• Molecular Formular: C7H3ClF5N
• Molecular Mass: 231.550436
• Monoisotopic Mass: 230.98741788
• SMILES: Clc1c(c(c(c(c1)C(F)(F)F)F)F)N
• Canonical SMILES: Clc1cc(c(c(c1N)F)F)C(F)(F)F
• InChI: InChI=1S/C7H3ClF5N/c8-3-1-2(7(11,12)13)4(9)5(10)6(3)14/h1H,14H2
• InChIKey: SBXZMNBNIFKFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-difluoro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 6-chloro-2,3-difluoro-4-(trifluoromethyl)aniline
• Synonyms: 6-Chloro-2,3-difluoro-4-(trifluoromethyl)aniline 98%

Database IDs

• MDL Number: MFCD04972717
• PubChem SID: 162083833
• PubChem CID: 40427099

CALCULATED PROPERTIES

• Acid pKa: 14.949194
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9116168
• LogD (pH = 7.4): 2.9116168
• Log P: 2.9116168
• Molar Refractivity: 41.9697 cm^3
• Polarizability: 14.585517 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant