[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methanol

• ChemBase ID: 282109
• Molecular Formular: C5H7F3O
• Molecular Mass: 140.1036896
• Monoisotopic Mass: 140.0448995
• SMILES: [C@@H]1(C[C@@H]1CO)C(F)(F)F
• Canonical SMILES: OC[C@H]1C[C@@H]1C(F)(F)F
• InChI: InChI=1S/C5H7F3O/c6-5(7,8)4-1-3(4)2-9/h3-4,9H,1-2H2/t3-,4+/m1/s1
• InChIKey: YZAYHNYHJCPNAR-DMTCNVIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2S)-2-(trifluoromethyl)cyclopropyl]methanol
• IUPAC Traditional name: [(1S,2S)-2-(trifluoromethyl)cyclopropyl]methanol
• Synonyms: [(1S,2S)-2-(trifluoromethyl)cyclopropyl]methanol

Database IDs

• MDL Number: MFCD16990761
• PubChem SID: 180667640
• PubChem CID: 52420866

CALCULATED PROPERTIES

• Acid pKa: 15.446122
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8263136
• LogD (pH = 7.4): 0.8263136
• Log P: 0.8263136
• Molar Refractivity: 25.6098 cm^3
• Polarizability: 9.489017 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.382

Product Information

• Purity: 95%