cyclopropyl[3-(trifluoromethyl)phenyl]methanone

• ChemBase ID: 246104
• Molecular Formular: C11H9F3O
• Molecular Mass: 214.1837696
• Monoisotopic Mass: 214.06054957
• SMILES: C(c1cc(C(=O)C2CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C11H9F3O/c12-11(13,14)9-3-1-2-8(6-9)10(15)7-4-5-7/h1-3,6-7H,4-5H2
• InChIKey: NYNWWUZGUWKJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl[3-(trifluoromethyl)phenyl]methanone
• IUPAC Traditional name: cyclopropyl[3-(trifluoromethyl)phenyl]methanone
• Synonyms: cyclopropyl[3-(trifluoromethyl)phenyl]methanone

Database IDs

• MDL Number: MFCD03841230
• PubChem SID: 164302014
• PubChem CID: 24724102

CALCULATED PROPERTIES

• Acid pKa: 17.724764
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.188538
• LogD (pH = 7.4): 3.188538
• Log P: 3.188538
• Molar Refractivity: 49.8337 cm^3
• Polarizability: 18.153267 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.18

Product Information

• Purity: 95%