7-fluoro-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 241164
• Molecular Formular: C9H10FNO
• Molecular Mass: 167.1802032
• Monoisotopic Mass: 167.07464217
• SMILES: c12c(OCCNC2)ccc(c1)F
• Canonical SMILES: Fc1ccc2c(c1)CNCCO2
• InChI: InChI=1S/C9H10FNO/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11H,3-4,6H2
• InChIKey: MBGJLGVSYZIMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-fluoro-2,3,4,5-tetrahydro-1,4-benzoxazepine
• Synonyms: 7-fluoro-2,3,4,5-tetrahydro-1,4-benzoxazepine

Database IDs

• MDL Number: MFCD16991116
• PubChem SID: 164297074
• PubChem CID: 53212900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4840534
• LogD (pH = 7.4): 0.17751352
• Log P: 1.3451004
• Molar Refractivity: 44.0166 cm^3
• Polarizability: 16.989511 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.578

Product Information

• Purity: 95%