tert-butyl N-[4-(bromomethyl)-3-fluorophenyl]carbamate

• ChemBase ID: 802901
• Molecular Formular: C12H15BrFNO2
• Molecular Mass: 304.1554032
• Monoisotopic Mass: 303.02701895
• SMILES: N(C(=O)OC(C)(C)C)c1cc(c(cc1)CBr)F
• Canonical SMILES: BrCc1ccc(cc1F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15BrFNO2/c1-12(2,3)17-11(16)15-9-5-4-8(7-13)10(14)6-9/h4-6H,7H2,1-3H3,(H,15,16)
• InChIKey: ZCMUGDYQSIJIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(bromomethyl)-3-fluorophenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(bromomethyl)-3-fluorophenyl]carbamate
• Synonyms: TERT-BUTYL 4-(BROMOMETHYL)-3-FLUOROPHENYLCARBAMATE

Database IDs

• CAS Number: 885021-03-4

CALCULATED PROPERTIES

• Acid pKa: 12.771933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7996461
• LogD (pH = 7.4): 3.7996445
• Log P: 3.7996461
• Molar Refractivity: 69.417 cm^3
• Polarizability: 25.773891 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%