1-fluoro-3-(1-isocyanatocyclobutyl)benzene

• ChemBase ID: 800649
• Molecular Formular: C11H10FNO
• Molecular Mass: 191.2016032
• Monoisotopic Mass: 191.07464217
• SMILES: c1(cc(ccc1)C1(CCC1)N=C=O)F
• Canonical SMILES: O=C=NC1(CCC1)c1cccc(c1)F
• InChI: InChI=1S/C11H10FNO/c12-10-4-1-3-9(7-10)11(13-8-14)5-2-6-11/h1,3-4,7H,2,5-6H2
• InChIKey: LWMAHOJNPAQKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-(1-isocyanatocyclobutyl)benzene
• IUPAC Traditional name: 1-fluoro-3-(1-isocyanatocyclobutyl)benzene
• Synonyms: 1-FLUORO-3-(1-ISOCYANATOCYCLOBUTYL)BENZENE

CALCULATED PROPERTIES

• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6584575
• LogD (pH = 7.4): 2.6584575
• Log P: 2.6584575
• Molar Refractivity: 49.869 cm^3
• Polarizability: 18.976946 Å^3

PROPERTIES

Product Information

• Purity: 98%