2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate

C19H18Cl3NO2S — CID 139710180

IUPAC2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1CCC(=C(c2ccccc2)c2cccs2)CC1
InChIInChI=1S/C19H18Cl3NO2S/c20-19(21,22)13-25-18(24)23-10-8-15(9-11-23)17(16-7-4-12-26-16)14-5-2-1-3-6-14/h1-7,12H,8-11,13H2
InChIKeyOOVZMDXMRIDMSC-UHFFFAOYSA-N
MW430.78 g/mol
LogP6.15
Rot. Bonds3

About 2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate

2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate (PubChem CID 139710180) has the molecular formula C19H18Cl3NO2S and a molecular weight of 430.78 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate
PubChem CID139710180
Molecular FormulaC19H18Cl3NO2S
Molecular Weight430.78 g/mol
Exact Mass429.01
IUPAC Name2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1CCC(=C(c2ccccc2)c2cccs2)CC1
InChIInChI=1S/C19H18Cl3NO2S/c20-19(21,22)13-25-18(24)23-10-8-15(9-11-23)17(16-7-4-12-26-16)14-5-2-1-3-6-14/h1-7,12H,8-11,13H2
InChIKeyOOVZMDXMRIDMSC-UHFFFAOYSA-N
XLogP6.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.78
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate (CID 139710180) is 2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate is O=C(OCC(Cl)(Cl)Cl)N1CCC(=C(c2ccccc2)c2cccs2)CC1.
What is the InChIKey of 2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate?
The InChIKey is OOVZMDXMRIDMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3NO2S/c20-19(21,22)13-25-18(24)23-10-8-15(9-11-23)17(16-7-4-12-26-16)14-5-2-1-3-6-14/h1-7,12H,8-11,13H2.
What are the key properties of 2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate?
2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate has a molecular weight of 430.78 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 4-[phenyl(thiophen-2-yl)methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 139710180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).