tert-butyl N-[3-bromo-1-(3-fluorophenyl)propyl]carbamate

• ChemBase ID: 811787
• Molecular Formular: C14H19BrFNO2
• Molecular Mass: 332.2085632
• Monoisotopic Mass: 331.05831907
• SMILES: N(C(=O)OC(C)(C)C)C(CCBr)c1cc(ccc1)F
• Canonical SMILES: BrCCC(c1cccc(c1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19BrFNO2/c1-14(2,3)19-13(18)17-12(7-8-15)10-5-4-6-11(16)9-10/h4-6,9,12H,7-8H2,1-3H3,(H,17,18)
• InChIKey: CYBHDUKESZKWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-bromo-1-(3-fluorophenyl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-bromo-1-(3-fluorophenyl)propyl]carbamate
• Synonyms: TERT-BUTYL [3-BROMO-1-(3-FLUOROPHENYL)PROPYL]CARBAMATE

Database IDs

• CAS Number: 924817-99-2

CALCULATED PROPERTIES

• Acid pKa: 12.954133
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7035255
• LogD (pH = 7.4): 3.7035244
• Log P: 3.7035255
• Molar Refractivity: 76.4832 cm^3
• Polarizability: 29.404928 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%