methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

• ChemBase ID: 100665
• Molecular Formular: C14H14F3N3O6
• Molecular Mass: 377.2726696
• Monoisotopic Mass: 377.08346984
• SMILES: N1(c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C14H14F3N3O6/c1-26-13(21)8-2-4-18(5-3-8)12-10(19(22)23)6-9(14(15,16)17)7-11(12)20(24)25/h6-8H,2-5H2,1H3
• InChIKey: KBYFODCBXYUVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• Synonyms: Methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate 97%

Database IDs

• MDL Number: MFCD00664468
• PubChem SID: 162086577
• PubChem CID: 2775366

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0581112
• LogD (pH = 7.4): 3.0581112
• Log P: 3.0581112
• Molar Refractivity: 84.2607 cm^3
• Polarizability: 29.759119 Å^3
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C

Safety Information

• Storage Warning: Irritant