3,5-bis(trifluoromethyl)phenyl 4-(chloromethyl)benzoate

• ChemBase ID: 95307
• Molecular Formular: C16H9ClF6O2
• Molecular Mass: 382.6848792
• Monoisotopic Mass: 382.01952653
• SMILES: O(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H9ClF6O2/c17-8-9-1-3-10(4-2-9)14(24)25-13-6-11(15(18,19)20)5-12(7-13)16(21,22)23/h1-7H,8H2
• InChIKey: GFRLSZQYPWXVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)phenyl 4-(chloromethyl)benzoate
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)phenyl 4-(chloromethyl)benzoate
• Synonyms: 3,5-bis(trifluoromethyl)phenyl 4-(chloromethyl)benzoate

Database IDs

• MDL Number: MFCD00116749
• PubChem SID: 162081957
• PubChem CID: 2779544

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.97762
• LogD (pH = 7.4): 5.97762
• Log P: 5.97762
• Molar Refractivity: 79.6752 cm^3
• Polarizability: 28.767977 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false