[1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate

C13H15ClF3NO2S — CID 174743290

IUPAC[1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate
SMILESO=C(Cl)OC(CN1CCCC(c2cccs2)C1)C(F)(F)F
InChIInChI=1S/C13H15ClF3NO2S/c14-12(19)20-11(13(15,16)17)8-18-5-1-3-9(7-18)10-4-2-6-21-10/h2,4,6,9,11H,1,3,5,7-8H2
InChIKeyZZVGOKMTXZOUQZ-UHFFFAOYSA-N
MW341.78 g/mol
LogP4.23
Rot. Bonds4

About [1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate

[1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate (PubChem CID 174743290) has the molecular formula C13H15ClF3NO2S and a molecular weight of 341.78 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate
PubChem CID174743290
Molecular FormulaC13H15ClF3NO2S
Molecular Weight341.78 g/mol
Exact Mass341.05
IUPAC Name[1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate
SMILESO=C(Cl)OC(CN1CCCC(c2cccs2)C1)C(F)(F)F
InChIInChI=1S/C13H15ClF3NO2S/c14-12(19)20-11(13(15,16)17)8-18-5-1-3-9(7-18)10-4-2-6-21-10/h2,4,6,9,11H,1,3,5,7-8H2
InChIKeyZZVGOKMTXZOUQZ-UHFFFAOYSA-N
XLogP4.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate
CID 166519232
[1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate
CID 174758507

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate?
The IUPAC name of [1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate (CID 174743290) is [1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate.
What is the SMILES notation for [1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate?
The canonical SMILES for [1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate is O=C(Cl)OC(CN1CCCC(c2cccs2)C1)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate?
The InChIKey is ZZVGOKMTXZOUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2S/c14-12(19)20-11(13(15,16)17)8-18-5-1-3-9(7-18)10-4-2-6-21-10/h2,4,6,9,11H,1,3,5,7-8H2.
What are the key properties of [1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate?
[1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate has a molecular weight of 341.78 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate is sourced from PubChem (CID 174743290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).