2,2,2-trifluoroethyl N-[2-(morpholin-4-yl)ethyl]carbamate

• ChemBase ID: 262375
• Molecular Formular: C9H15F3N2O3
• Molecular Mass: 256.2222096
• Monoisotopic Mass: 256.10347701
• SMILES: C(COC(=O)NCCN1CCOCC1)(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCCN1CCOCC1
• InChI: InChI=1S/C9H15F3N2O3/c10-9(11,12)7-17-8(15)13-1-2-14-3-5-16-6-4-14/h1-7H2,(H,13,15)
• InChIKey: CVJFDMLDNLGGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-(morpholin-4-yl)ethyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-(morpholin-4-yl)ethyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[2-(morpholin-4-yl)ethyl]carbamate

Database IDs

• MDL Number: MFCD13195849
• PubChem SID: 164318285
• PubChem CID: 45792049

CALCULATED PROPERTIES

• Acid pKa: 12.084775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.094946966
• LogD (pH = 7.4): 0.54862857
• Log P: 0.5679192
• Molar Refractivity: 53.5299 cm^3
• Polarizability: 20.322956 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 1.026

Product Information

• Purity: 95%