2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 96567
• Molecular Formular: C10H7Cl2F3O2
• Molecular Mass: 287.0625896
• Monoisotopic Mass: 285.97751948
• SMILES: O=C(C(Cc1c(cc(cc1)C(F)(F)F)Cl)Cl)O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1Cl)C(F)(F)F)Cl
• InChI: InChI=1S/C10H7Cl2F3O2/c11-7-4-6(10(13,14)15)2-1-5(7)3-8(12)9(16)17/h1-2,4,8H,3H2,(H,16,17)
• InChIKey: VHOLGURUOOMPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 2-chloro-3-[2-chloro-4-(trifluoromethyl)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD01313367
• PubChem SID: 162083216
• PubChem CID: 2781729

CALCULATED PROPERTIES

• Acid pKa: 3.0675943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6203871
• LogD (pH = 7.4): 0.55498534
• Log P: 4.020982
• Molar Refractivity: 57.2883 cm^3
• Polarizability: 21.581224 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true