{1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl}methanamine

• ChemBase ID: 61480
• Molecular Formular: C15H17F3N4
• Molecular Mass: 310.3174896
• Monoisotopic Mass: 310.14053122
• SMILES: c1(ccc2c(n1)ccnc2N1CCC(CC1)CN)C(F)(F)F
• Canonical SMILES: NCC1CCN(CC1)c1nccc2c1ccc(n2)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4/c16-15(17,18)13-2-1-11-12(21-13)3-6-20-14(11)22-7-4-10(9-19)5-8-22/h1-3,6,10H,4-5,7-9,19H2
• InChIKey: HZKOTNOIUIEDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl}methanamine
• IUPAC Traditional name: {1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl}methanamine
• Synonyms: 1-{1-[2-(Trifluoromethyl)-1,6-naphthyridin-5-yl]-piperidin-4-yl}methanamine

Database IDs

• CAS Number: 909644-98-0
• MDL Number: MFCD08566157
• PubChem SID: 162027221
• PubChem CID: 24735477

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76572436
• LogD (pH = 7.4): -0.06579554
• Log P: 2.5512068
• Molar Refractivity: 78.366 cm^3
• Polarizability: 30.007828 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false