3-chloro-N-(2,2,2-trifluoroethyl)aniline

• ChemBase ID: 286596
• Molecular Formular: C8H7ClF3N
• Molecular Mass: 209.5960896
• Monoisotopic Mass: 209.02191157
• SMILES: C(CNc1cc(Cl)ccc1)(F)(F)F
• Canonical SMILES: Clc1cccc(c1)NCC(F)(F)F
• InChI: InChI=1S/C8H7ClF3N/c9-6-2-1-3-7(4-6)13-5-8(10,11)12/h1-4,13H,5H2
• InChIKey: RDAKJSKMJRKRQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2,2,2-trifluoroethyl)aniline
• IUPAC Traditional name: 3-chloro-N-(2,2,2-trifluoroethyl)aniline
• Synonyms: 3-chloro-N-(2,2,2-trifluoroethyl)aniline

Database IDs

• MDL Number: MFCD11152872
• PubChem SID: 180672127
• PubChem CID: 12610892

CALCULATED PROPERTIES

• Acid pKa: 15.081529
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.005156
• LogD (pH = 7.4): 3.0051649
• Log P: 3.0051649
• Molar Refractivity: 46.5067 cm^3
• Polarizability: 16.457031 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.449

Product Information

• Purity: 95%