1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile

• ChemBase ID: 279538
• Molecular Formular: C12H10F3N
• Molecular Mass: 225.2097096
• Monoisotopic Mass: 225.07653399
• SMILES: C(c1cc(C2(C#N)CCC2)ccc1)(F)(F)F
• Canonical SMILES: N#CC1(CCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N/c13-12(14,15)10-4-1-3-9(7-10)11(8-16)5-2-6-11/h1,3-4,7H,2,5-6H2
• InChIKey: JOXWRFGWGJDQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile
• Synonyms: 1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile

Database IDs

• MDL Number: MFCD10692440
• PubChem SID: 164335448
• PubChem CID: 22406710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6266348
• LogD (pH = 7.4): 3.6266348
• Log P: 3.6266348
• Molar Refractivity: 54.1929 cm^3
• Polarizability: 19.730618 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.35

Product Information

• Purity: 95%