2-cyclopentyl-6-(trifluoromethyl)morpholin-3-one

• ChemBase ID: 282900
• Molecular Formular: C10H14F3NO2
• Molecular Mass: 237.2188696
• Monoisotopic Mass: 237.09766335
• SMILES: O1C(C(F)(F)F)CNC(=O)C1C1CCCC1
• Canonical SMILES: O=C1NCC(OC1C1CCCC1)C(F)(F)F
• InChI: InChI=1S/C10H14F3NO2/c11-10(12,13)7-5-14-9(15)8(16-7)6-3-1-2-4-6/h6-8H,1-5H2,(H,14,15)
• InChIKey: RNPNEXYLOIHDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-6-(trifluoromethyl)morpholin-3-one
• IUPAC Traditional name: 2-cyclopentyl-6-(trifluoromethyl)morpholin-3-one
• Synonyms: 2-cyclopentyl-6-(trifluoromethyl)morpholin-3-one

Database IDs

• MDL Number: MFCD21602437
• PubChem SID: 180668431
• PubChem CID: 73994593

CALCULATED PROPERTIES

• Acid pKa: 10.738666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7442732
• LogD (pH = 7.4): 1.7440991
• Log P: 1.7442755
• Molar Refractivity: 49.8566 cm^3
• Polarizability: 19.122702 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.247

Product Information

• Purity: 95%