2,2,2-trifluoroethyl N-[3-(pyrrolidin-1-yl)propyl]carbamate

• ChemBase ID: 264702
• Molecular Formular: C10H17F3N2O2
• Molecular Mass: 254.2493896
• Monoisotopic Mass: 254.12421245
• SMILES: C(COC(=O)NCCCN1CCCC1)(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCCCN1CCCC1
• InChI: InChI=1S/C10H17F3N2O2/c11-10(12,13)8-17-9(16)14-4-3-7-15-5-1-2-6-15/h1-8H2,(H,14,16)
• InChIKey: GCPHBYPWJAEBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-(pyrrolidin-1-yl)propyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-(pyrrolidin-1-yl)propyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[3-(pyrrolidin-1-yl)propyl]carbamate

Database IDs

• MDL Number: MFCD18838646
• PubChem SID: 164320612
• PubChem CID: 53616781

CALCULATED PROPERTIES

• Acid pKa: 12.817111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0307934
• LogD (pH = 7.4): -0.53247327
• Log P: 1.2521769
• Molar Refractivity: 56.8618 cm^3
• Polarizability: 21.319386 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 1.89

Product Information

• Purity: 95%