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

• ChemBase ID: 262851
• Molecular Formular: C10H13ClFNO
• Molecular Mass: 217.6677232
• Monoisotopic Mass: 217.06696994
• SMILES: c12c(OCCCC2N)ccc(c1)F.Cl
• Canonical SMILES: Fc1ccc2c(c1)C(N)CCCO2.Cl
• InChI: InChI=1S/C10H12FNO.ClH/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10;/h3-4,6,9H,1-2,5,12H2;1H
• InChIKey: USYCSDWPLQFWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195893
• PubChem SID: 164318761
• PubChem CID: 45792171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.371982
• LogD (pH = 7.4): -0.10744885
• Log P: 1.5496094
• Molar Refractivity: 48.4222 cm^3
• Polarizability: 18.8238 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.8

Product Information

• Purity: 95%