3-chloro-2,4,6-trifluoroaniline

• ChemBase ID: 249004
• Molecular Formular: C6H3ClF3N
• Molecular Mass: 181.5429296
• Monoisotopic Mass: 180.99061144
• SMILES: c1(c(c(cc(c1Cl)F)F)N)F
• Canonical SMILES: Nc1c(F)cc(c(c1F)Cl)F
• InChI: InChI=1S/C6H3ClF3N/c7-4-2(8)1-3(9)6(11)5(4)10/h1H,11H2
• InChIKey: IZVNZHYBSJJGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,4,6-trifluoroaniline
• IUPAC Traditional name: 3-chloro-2,4,6-trifluoroaniline
• Synonyms: 3-chloro-2,4,6-trifluoroaniline

Database IDs

• MDL Number: MFCD20713129
• PubChem SID: 164304914
• PubChem CID: 71758632

CALCULATED PROPERTIES

• Acid pKa: 14.4286585
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1764703
• LogD (pH = 7.4): 2.1764703
• Log P: 2.1764703
• Molar Refractivity: 36.2124 cm^3
• Polarizability: 12.860116 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.321

Product Information

• Purity: 95%