3-(trifluoromethyl)piperazine-1-carbaldehyde

• ChemBase ID: 282586
• Molecular Formular: C6H9F3N2O
• Molecular Mass: 182.1436696
• Monoisotopic Mass: 182.06669758
• SMILES: C(C1NCCN(C1)C=O)(F)(F)F
• Canonical SMILES: O=CN1CCNC(C1)C(F)(F)F
• InChI: InChI=1S/C6H9F3N2O/c7-6(8,9)5-3-11(4-12)2-1-10-5/h4-5,10H,1-3H2
• InChIKey: YPYRFPQJQRZTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)piperazine-1-carbaldehyde
• IUPAC Traditional name: 3-(trifluoromethyl)piperazine-1-carbaldehyde
• Synonyms: 3-(trifluoromethyl)piperazine-1-carbaldehyde

Database IDs

• MDL Number: MFCD18380775
• PubChem SID: 180668117
• PubChem CID: 50989380

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15371
• LogD (pH = 7.4): -0.15271269
• Log P: -0.15269996
• Molar Refractivity: 35.6445 cm^3
• Polarizability: 13.401454 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0090

Product Information

• Purity: 95%