tert-butyl N-[4-fluoro-2-(1-hydroxyethyl)phenyl]carbamate

• ChemBase ID: 100750
• Molecular Formular: C13H18FNO3
• Molecular Mass: 255.2853232
• Monoisotopic Mass: 255.12707166
• SMILES: Fc1cc(c(cc1)NC(=O)OC(C)(C)C)C(C)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1C(O)C)F
• InChI: InChI=1S/C13H18FNO3/c1-8(16)10-7-9(14)5-6-11(10)15-12(17)18-13(2,3)4/h5-8,16H,1-4H3,(H,15,17)
• InChIKey: GTEAPENQECLCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-fluoro-2-(1-hydroxyethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-fluoro-2-(1-hydroxyethyl)phenyl]carbamate
• Synonyms: tert-Butyl 4-fluoro-2-(1-hydroxyethyl)phenylcarbamate 97%

Database IDs

• MDL Number: MFCD07776960
• PubChem SID: 162086635
• PubChem CID: 44717734

CALCULATED PROPERTIES

• Acid pKa: 12.844914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.676134
• LogD (pH = 7.4): 2.6761327
• Log P: 2.676134
• Molar Refractivity: 67.8013 cm^3
• Polarizability: 25.43225 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant