dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate

C15H16F3NO4 — CID 66734904

IUPACdimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C15H16F3NO4/c1-22-14(20)8-3-4-19(15(21)23-2)12(7-8)9-5-10(16)13(18)11(17)6-9/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyGKZHNOPVMIKZSE-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.80
Rot. Bonds2

About dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate

dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate (PubChem CID 66734904) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate
PubChem CID66734904
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Namedimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC)C(c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C15H16F3NO4/c1-22-14(20)8-3-4-19(15(21)23-2)12(7-8)9-5-10(16)13(18)11(17)6-9/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyGKZHNOPVMIKZSE-UHFFFAOYSA-N
XLogP2.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate (CID 66734904) is dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate is COC(=O)C1CCN(C(=O)OC)C(c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate?
The InChIKey is GKZHNOPVMIKZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-22-14(20)8-3-4-19(15(21)23-2)12(7-8)9-5-10(16)13(18)11(17)6-9/h5-6,8,12H,3-4,7H2,1-2H3.
What are the key properties of dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate?
dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate has a molecular weight of 331.29 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 66734904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).