methyl 5-[4-(trifluoromethyl)phenyl]oxolane-2-carboxylate

• ChemBase ID: 239007
• Molecular Formular: C13H13F3O3
• Molecular Mass: 274.2357296
• Monoisotopic Mass: 274.08167894
• SMILES: C(c1ccc(C2OC(C(=O)OC)CC2)cc1)(F)(F)F
• Canonical SMILES: COC(=O)C1CCC(O1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H13F3O3/c1-18-12(17)11-7-6-10(19-11)8-2-4-9(5-3-8)13(14,15)16/h2-5,10-11H,6-7H2,1H3
• InChIKey: MJPNDBIPJQNUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[4-(trifluoromethyl)phenyl]oxolane-2-carboxylate
• IUPAC Traditional name: methyl 5-[4-(trifluoromethyl)phenyl]oxolane-2-carboxylate
• Synonyms: methyl 5-[4-(trifluoromethyl)phenyl]oxolane-2-carboxylate

Database IDs

• MDL Number: MFCD22392037
• PubChem SID: 164294917
• PubChem CID: 71756305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0282693
• LogD (pH = 7.4): 3.0282693
• Log P: 3.0282693
• Molar Refractivity: 61.409 cm^3
• Polarizability: 23.32509 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.85

Product Information

• Purity: 95%