methyl N-(1-fluoro-3-phenylpropan-2-yl)carbamate

• ChemBase ID: 804018
• Molecular Formular: C11H14FNO2
• Molecular Mass: 211.2327632
• Monoisotopic Mass: 211.10085691
• SMILES: N(C(=O)OC)C(Cc1ccccc1)CF
• Canonical SMILES: FCC(Cc1ccccc1)NC(=O)OC
• InChI: InChI=1S/C11H14FNO2/c1-15-11(14)13-10(8-12)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)
• InChIKey: VDEYFXFPHXJMRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(1-fluoro-3-phenylpropan-2-yl)carbamate
• IUPAC Traditional name: methyl N-(1-fluoro-3-phenylpropan-2-yl)carbamate
• Synonyms: METHYL 3-FLUORO-1-PHENYLPROPAN-2-YLCARBAMATE

Database IDs

• CAS Number: 245107-67-9

CALCULATED PROPERTIES

• Acid pKa: 13.413443
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.08657
• LogD (pH = 7.4): 2.0865695
• Log P: 2.08657
• Molar Refractivity: 54.6242 cm^3
• Polarizability: 21.15605 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%