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

C14H14F3N3O6 — CID 2775366

IUPACmethyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=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
InChIKeyKBYFODCBXYUVRQ-UHFFFAOYSA-N
MW377.28 g/mol
LogP2.91
Rot. Bonds4

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

methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 2775366) has the molecular formula C14H14F3N3O6 and a molecular weight of 377.28 g/mol. Its IUPAC name is methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID2775366
Molecular FormulaC14H14F3N3O6
Molecular Weight377.28 g/mol
Exact Mass377.08
IUPAC Namemethyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=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
InChIKeyKBYFODCBXYUVRQ-UHFFFAOYSA-N
XLogP2.91
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 2775366) is methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is KBYFODCBXYUVRQ-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 377.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 2775366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).