methyl({1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}methyl)amine

• ChemBase ID: 101530
• Molecular Formular: C10H15F3N4S
• Molecular Mass: 280.3131096
• Monoisotopic Mass: 280.09695216
• SMILES: c1(sc(nn1)N1CCC(CC1)CNC)C(F)(F)F
• Canonical SMILES: CNCC1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C10H15F3N4S/c1-14-6-7-2-4-17(5-3-7)9-16-15-8(18-9)10(11,12)13/h7,14H,2-6H2,1H3
• InChIKey: VBNNNNMGQWWIBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}methyl)amine
• IUPAC Traditional name: methyl({1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}methyl)amine
• Synonyms: N-methyl-{1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperid-4-ylmethyl}amine

Database IDs

• CAS Number: 958443-36-2
• MDL Number: MFCD13151983
• PubChem SID: 162089523
• PubChem CID: 45594300

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3365136
• LogD (pH = 7.4): -1.0514843
• Log P: 1.900338
• Molar Refractivity: 65.7164 cm^3
• Polarizability: 23.393024 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%