(1S,2S)-2-(trifluoromethyl)cyclopropane-1-carbaldehyde

• ChemBase ID: 282111
• Molecular Formular: C5H5F3O
• Molecular Mass: 138.0878096
• Monoisotopic Mass: 138.02924944
• SMILES: [C@@H]1(C[C@@H]1C=O)C(F)(F)F
• Canonical SMILES: O=C[C@H]1C[C@@H]1C(F)(F)F
• InChI: InChI=1S/C5H5F3O/c6-5(7,8)4-1-3(4)2-9/h2-4H,1H2/t3-,4+/m1/s1
• InChIKey: HUVJEFUEIFDUPF-DMTCNVIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(trifluoromethyl)cyclopropane-1-carbaldehyde
• IUPAC Traditional name: (1S,2S)-2-(trifluoromethyl)cyclopropane-1-carbaldehyde
• Synonyms: (1S,2S)-2-(trifluoromethyl)cyclopropane-1-carbaldehyde

Database IDs

• MDL Number: MFCD16990763
• PubChem SID: 180667642
• PubChem CID: 50989353

CALCULATED PROPERTIES

• Acid pKa: 8.377121
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.96157634
• LogD (pH = 7.4): 0.91898876
• Log P: 0.96214765
• Molar Refractivity: 24.524 cm^3
• Polarizability: 8.987435 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%