1-(2-fluoroethyl)cyclobutane-1-carbonitrile

• ChemBase ID: 59222
• Molecular Formular: C7H10FN
• Molecular Mass: 127.1594032
• Monoisotopic Mass: 127.07972755
• SMILES: C1CCC1(CCF)C#N
• Canonical SMILES: FCCC1(CCC1)C#N
• InChI: InChI=1S/C7H10FN/c8-5-4-7(6-9)2-1-3-7/h1-5H2
• InChIKey: ANRFCNSAUAQZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoroethyl)cyclobutane-1-carbonitrile
• IUPAC Traditional name: 1-(2-fluoroethyl)cyclobutane-1-carbonitrile
• Synonyms: 1-(2-Fluoroethyl)cyclobutanecarbonitrile

Database IDs

• MDL Number: MFCD18064591
• PubChem SID: 162063985
• PubChem CID: 51342194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5139642
• LogD (pH = 7.4): 1.5139642
• Log P: 1.5139642
• Molar Refractivity: 32.9618 cm^3
• Polarizability: 12.460265 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false