2-chloro-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]propanamide

• ChemBase ID: 233628
• Molecular Formular: C9H7Cl2F3N2O
• Molecular Mass: 287.0658896
• Monoisotopic Mass: 285.98875287
• SMILES: C(c1cc(c(NC(=O)C(Cl)C)nc1)Cl)(F)(F)F
• Canonical SMILES: O=C(C(Cl)C)Nc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H7Cl2F3N2O/c1-4(10)8(17)16-7-6(11)2-5(3-15-7)9(12,13)14/h2-4H,1H3,(H,15,16,17)
• InChIKey: SYJOJINJYYDHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]propanamide
• IUPAC Traditional name: 2-chloro-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]propanamide
• Synonyms: 2-chloro-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]propanamide

Database IDs

• MDL Number: MFCD04626498
• PubChem SID: 164289538
• PubChem CID: 3871588

CALCULATED PROPERTIES

• Acid pKa: 11.300432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1757154
• LogD (pH = 7.4): 3.1756902
• Log P: 3.1757424
• Molar Refractivity: 59.1032 cm^3
• Polarizability: 21.430256 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%