8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine hydrochloride

• ChemBase ID: 247549
• Molecular Formular: C10H13ClFNO
• Molecular Mass: 217.6677232
• Monoisotopic Mass: 217.06696994
• SMILES: c12c(cc(cc1)F)OCCCC2N.Cl
• Canonical SMILES: Fc1ccc2c(c1)OCCCC2N.Cl
• InChI: InChI=1S/C10H12FNO.ClH/c11-7-3-4-8-9(12)2-1-5-13-10(8)6-7;/h3-4,6,9H,1-2,5,12H2;1H
• InChIKey: UJIFILSJQAMBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine hydrochloride
• IUPAC Traditional name: 8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine hydrochloride
• Synonyms: 8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine hydrochloride

Database IDs

• PubChem SID: 164303459
• PubChem CID: 71758245

CALCULATED PROPERTIES

• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3933681
• LogD (pH = 7.4): -0.20429812
• Log P: 1.5496094
• Molar Refractivity: 48.4222 cm^3
• Polarizability: 18.823986 Å^3

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 1.8

Product Information

• Purity: 95%