7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 279527
• Molecular Formular: C9H10FNO
• Molecular Mass: 167.1802032
• Monoisotopic Mass: 167.07464217
• SMILES: c12OC(CNc1ccc(c2)F)C
• Canonical SMILES: CC1CNc2c(O1)cc(cc2)F
• InChI: InChI=1S/C9H10FNO/c1-6-5-11-8-3-2-7(10)4-9(8)12-6/h2-4,6,11H,5H2,1H3
• InChIKey: TUCOPQDVSOYYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 7-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• MDL Number: MFCD20441559
• PubChem SID: 164335437
• PubChem CID: 54595313

CALCULATED PROPERTIES

• Acid pKa: 19.097235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6275352
• LogD (pH = 7.4): 1.675458
• Log P: 1.6761047
• Molar Refractivity: 45.3812 cm^3
• Polarizability: 16.622883 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.547

Product Information

• Purity: 95%