3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-yl 2-chloroacetate

• ChemBase ID: 95550
• Molecular Formular: C13H7ClF6O2
• Molecular Mass: 344.6368992
• Monoisotopic Mass: 344.00387646
• SMILES: O=C(OCC#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCl
• Canonical SMILES: ClCC(=O)OCC#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H7ClF6O2/c14-7-11(21)22-3-1-2-8-4-9(12(15,16)17)6-10(5-8)13(18,19)20/h4-6H,3,7H2
• InChIKey: BLBIRZVJBVTHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-yl 2-chloroacetate
• IUPAC Traditional name: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-yl 2-chloroacetate
• Synonyms: 3-[3,5-di(trifluoromethyl)phenyl]prop-2-ynyl 2-chloroacetate

Database IDs

• MDL Number: MFCD00119512
• PubChem SID: 162082199
• PubChem CID: 2779972

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.413906
• LogD (pH = 7.4): 4.413906
• Log P: 4.413906
• Molar Refractivity: 64.3579 cm^3
• Polarizability: 23.920177 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true