2-chloro-4-fluoro-N-(propan-2-yl)aniline

• ChemBase ID: 268245
• Molecular Formular: C9H11ClFN
• Molecular Mass: 187.6417432
• Monoisotopic Mass: 187.05640526
• SMILES: c1(c(cc(cc1)F)Cl)NC(C)C
• Canonical SMILES: CC(Nc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C9H11ClFN/c1-6(2)12-9-4-3-7(11)5-8(9)10/h3-6,12H,1-2H3
• InChIKey: HJLMLHVQHAIPQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-N-(propan-2-yl)aniline
• IUPAC Traditional name: 2-chloro-4-fluoro-N-isopropylaniline
• Synonyms: 2-chloro-4-fluoro-N-(propan-2-yl)aniline

Database IDs

• MDL Number: MFCD10688848
• PubChem SID: 164324155
• PubChem CID: 33788911

CALCULATED PROPERTIES

• Acid pKa: 19.883488
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9511318
• LogD (pH = 7.4): 2.9659612
• Log P: 2.9661536
• Molar Refractivity: 50.4404 cm^3
• Polarizability: 18.548412 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.743

Product Information

• Purity: 95%