1-(trifluoromethyl)cyclopropane-1-carbonitrile

• ChemBase ID: 282112
• Molecular Formular: C5H4F3N
• Molecular Mass: 135.0871696
• Monoisotopic Mass: 135.02958379
• SMILES: C1(C(F)(F)F)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(F)(F)F
• InChI: InChI=1S/C5H4F3N/c6-5(7,8)4(3-9)1-2-4/h1-2H2
• InChIKey: VZQMRRQNVCBXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(trifluoromethyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(trifluoromethyl)cyclopropane-1-carbonitrile

Database IDs

• MDL Number: MFCD16990764
• PubChem SID: 180667643
• PubChem CID: 15528717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5348408
• LogD (pH = 7.4): 1.5348408
• Log P: 1.5348408
• Molar Refractivity: 24.4557 cm^3
• Polarizability: 8.737193 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.653

Product Information

• Purity: 95%