methyl 4-fluoro-2-[(oxan-3-ylmethyl)amino]benzoate

• ChemBase ID: 245329
• Molecular Formular: C14H18FNO3
• Molecular Mass: 267.2960232
• Monoisotopic Mass: 267.12707166
• SMILES: c1(c(NCC2COCCC2)cc(cc1)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1NCC1CCCOC1)F
• InChI: InChI=1S/C14H18FNO3/c1-18-14(17)12-5-4-11(15)7-13(12)16-8-10-3-2-6-19-9-10/h4-5,7,10,16H,2-3,6,8-9H2,1H3
• InChIKey: AYJGZKIITPARLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-2-[(oxan-3-ylmethyl)amino]benzoate
• IUPAC Traditional name: methyl 4-fluoro-2-[(oxan-3-ylmethyl)amino]benzoate
• Synonyms: methyl 4-fluoro-2-[(oxan-3-ylmethyl)amino]benzoate

Database IDs

• MDL Number: MFCD18614353
• PubChem SID: 164301239
• PubChem CID: 63740914

CALCULATED PROPERTIES

• Acid pKa: 16.593777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7054875
• LogD (pH = 7.4): 2.7055457
• Log P: 2.7055464
• Molar Refractivity: 71.6882 cm^3
• Polarizability: 26.614988 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.161

Product Information

• Purity: 95%