ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C15H17F3N2O4 — CID 60563424

IUPACethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C15H17F3N2O4/c1-2-24-14(21)10-5-7-19(8-6-10)13-4-3-11(20(22)23)9-12(13)15(16,17)18/h3-4,9-10H,2,5-8H2,1H3
InChIKeyLFEXCNYJFGWECS-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.39
Rot. Bonds4

About ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate

ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 60563424) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID60563424
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Nameethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C15H17F3N2O4/c1-2-24-14(21)10-5-7-19(8-6-10)13-4-3-11(20(22)23)9-12(13)15(16,17)18/h3-4,9-10H,2,5-8H2,1H3
InChIKeyLFEXCNYJFGWECS-UHFFFAOYSA-N
XLogP3.39
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 60563424) is ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is LFEXCNYJFGWECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c1-2-24-14(21)10-5-7-19(8-6-10)13-4-3-11(20(22)23)9-12(13)15(16,17)18/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 346.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 60563424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).