tert-butyl N-[2-(aminomethyl)-3-fluoroprop-2-en-1-yl]carbamate

• ChemBase ID: 811026
• Molecular Formular: C9H17FN2O2
• Molecular Mass: 204.2418832
• Monoisotopic Mass: 204.12740601
• SMILES: N(C(=O)OC(C)(C)C)CC(=CF)CN
• Canonical SMILES: NCC(=CF)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-6-7(4-10)5-11/h4H,5-6,11H2,1-3H3,(H,12,13)
• InChIKey: RKWCCNNGZZWJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(aminomethyl)-3-fluoroprop-2-en-1-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(aminomethyl)-3-fluoroprop-2-en-1-yl]carbamate
• Synonyms: (2-AMINOMETHYL-3-FLUORO-ALLYL)-CARBAMIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 14.206548
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6260269
• LogD (pH = 7.4): -1.4084437
• Log P: 0.30945146
• Molar Refractivity: 51.8819 cm^3
• Polarizability: 20.248037 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%