tert-butyl N,N-bis[(3-fluoropyridin-2-yl)methyl]carbamate

• ChemBase ID: 65635
• Molecular Formular: C17H19F2N3O2
• Molecular Mass: 335.3484664
• Monoisotopic Mass: 335.1445333
• SMILES: c1cnc(c(c1)F)CN(Cc1ncccc1F)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(Cc1ncccc1F)Cc1ncccc1F)OC(C)(C)C
• InChI: InChI=1S/C17H19F2N3O2/c1-17(2,3)24-16(23)22(10-14-12(18)6-4-8-20-14)11-15-13(19)7-5-9-21-15/h4-9H,10-11H2,1-3H3
• InChIKey: NCLCGLXSDYMZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N,N-bis[(3-fluoropyridin-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N,N-bis[(3-fluoropyridin-2-yl)methyl]carbamate
• Synonyms: tert-Butyl bis((3-fluoropyridin-2-yl)methyl)carbamate

Database IDs

• MDL Number: MFCD20487131
• PubChem SID: 162031374
• PubChem CID: 71299127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5521183
• LogD (pH = 7.4): 2.5522618
• Log P: 2.5522637
• Molar Refractivity: 83.9883 cm^3
• Polarizability: 32.32892 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%