1-(2,4-difluorophenyl)cyclopentane-1-carbonitrile

• ChemBase ID: 249191
• Molecular Formular: C12H11F2N
• Molecular Mass: 207.2192464
• Monoisotopic Mass: 207.0859558
• SMILES: c1(c(cc(cc1)F)F)C1(C#N)CCCC1
• Canonical SMILES: N#CC1(CCCC1)c1ccc(cc1F)F
• InChI: InChI=1S/C12H11F2N/c13-9-3-4-10(11(14)7-9)12(8-15)5-1-2-6-12/h3-4,7H,1-2,5-6H2
• InChIKey: KKGKPRKHCCWHPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)cyclopentane-1-carbonitrile
• IUPAC Traditional name: 1-(2,4-difluorophenyl)cyclopentane-1-carbonitrile
• Synonyms: 1-(2,4-difluorophenyl)cyclopentane-1-carbonitrile

Database IDs

• MDL Number: MFCD11036735
• PubChem SID: 164305101
• PubChem CID: 64560793

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4787588
• LogD (pH = 7.4): 3.4787588
• Log P: 3.4787588
• Molar Refractivity: 53.253 cm^3
• Polarizability: 19.853983 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.312

Product Information

• Purity: 95%