N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-ylidene)hydroxylamine

• ChemBase ID: 247868
• Molecular Formular: C10H10FNO2
• Molecular Mass: 195.1903032
• Monoisotopic Mass: 195.06955679
• SMILES: c12c(OCCC/C/1=N/O)c(F)ccc2
• Canonical SMILES: O/N=C\1/CCCOc2c1cccc2F
• InChI: InChI=1S/C10H10FNO2/c11-8-4-1-3-7-9(12-13)5-2-6-14-10(7)8/h1,3-4,13H,2,5-6H2
• InChIKey: KCPWZEORLYBERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-ylidene)hydroxylamine
• IUPAC Traditional name: N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine
• Synonyms: N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-ylidene)hydroxylamine

Database IDs

• PubChem SID: 164303778
• PubChem CID: 71758328

CALCULATED PROPERTIES

• Acid pKa: 7.3486795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7463224
• LogD (pH = 7.4): 1.4270085
• Log P: 1.7524067
• Molar Refractivity: 49.8574 cm^3
• Polarizability: 18.763102 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.712

Product Information

• Purity: 95%