benzyl N-[3-fluoro-4-(morpholin-4-yl)phenyl]carbamate

• ChemBase ID: 288201
• Molecular Formular: C18H19FN2O3
• Molecular Mass: 330.3534632
• Monoisotopic Mass: 330.1379707
• SMILES: O=C(OCc1ccccc1)Nc1ccc(N2CCOCC2)c(F)c1
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)N1CCOCC1)OCc1ccccc1
• InChI: InChI=1S/C18H19FN2O3/c19-16-12-15(6-7-17(16)21-8-10-23-11-9-21)20-18(22)24-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,20,22)
• InChIKey: XKGUZGHMWUIYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[3-fluoro-4-(morpholin-4-yl)phenyl]carbamate
• IUPAC Traditional name: benzyl N-[3-fluoro-4-(morpholin-4-yl)phenyl]carbamate
• Synonyms: Benzyl (3-fluoro-4-morpholinophenyl)carbamate

Database IDs

• CAS Number: 168828-81-7
• PubChem SID: 180673732
• PubChem CID: 5306150

CALCULATED PROPERTIES

• Acid pKa: 13.321114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5869658
• LogD (pH = 7.4): 3.5869653
• Log P: 3.5869658
• Molar Refractivity: 90.8767 cm^3
• Polarizability: 33.643383 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%