1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde

• ChemBase ID: 101529
• Molecular Formular: C9H10F3N3OS
• Molecular Mass: 265.2554096
• Monoisotopic Mass: 265.04966762
• SMILES: c1(sc(nn1)N1CCC(C=O)CC1)C(F)(F)F
• Canonical SMILES: O=CC1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C9H10F3N3OS/c10-9(11,12)7-13-14-8(17-7)15-3-1-6(5-16)2-4-15/h5-6H,1-4H2
• InChIKey: KCQHHTNKNJXRLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde
• IUPAC Traditional name: 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde
• Synonyms: 1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carbaldehyde

Database IDs

• CAS Number: 958443-35-1
• MDL Number: MFCD13151982
• PubChem SID: 162087115
• PubChem CID: 45594299

CALCULATED PROPERTIES

• Acid pKa: 14.735956
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7104733
• LogD (pH = 7.4): 1.7104735
• Log P: 1.7104735
• Molar Refractivity: 58.1985 cm^3
• Polarizability: 20.299963 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%