2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone

C8H11ClF3NO — CID 54592447

IUPAC2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CCl)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C8H11ClF3NO/c9-4-7(14)13-3-1-2-6(5-13)8(10,11)12/h6H,1-5H2
InChIKeyFUQMJOAWCZVPQW-UHFFFAOYSA-N
MW229.63 g/mol
LogP2.03
Rot. Bonds1

About 2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone

2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 54592447) has the molecular formula C8H11ClF3NO and a molecular weight of 229.63 g/mol. Its IUPAC name is 2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID54592447
Molecular FormulaC8H11ClF3NO
Molecular Weight229.63 g/mol
Exact Mass229.05
IUPAC Name2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CCl)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C8H11ClF3NO/c9-4-7(14)13-3-1-2-6(5-13)8(10,11)12/h6H,1-5H2
InChIKeyFUQMJOAWCZVPQW-UHFFFAOYSA-N
XLogP2.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.63
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-1-(3-methylpiperidin-1-yl)ethan-1-one
CID 4048767
2-Chloro-1-(4-methylpiperidin-1-yl)ethan-1-one
CID 4116926
2-Chloro-3,3,3-trifluoro-1-piperidino-1-propanone
CID 2781253
2-Chloro-2,2-difluoro-1-(piperidin-1-yl)ethan-1-one
CID 130693954
2-Chloro-1-(4,4-difluoropiperidin-1-yl)ethan-1-one
CID 45080911
2-Chloro-1-[4-(trifluoromethyl)piperidin-1-yl]ethan-1-one
CID 65534253
2-Chloro-1-(3-fluoropiperidin-1-yl)ethan-1-one
CID 68648644
(2S)-2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one
CID 7020668
(2R)-2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one
CID 7043201
2-Chloro-2-fluoro-1-(piperidin-1-yl)ethan-1-one
CID 15740022
5-Chloro-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one
CID 54936663
2-Chloro-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 60917880

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (CID 54592447) is 2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is O=C(CCl)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is FUQMJOAWCZVPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3NO/c9-4-7(14)13-3-1-2-6(5-13)8(10,11)12/h6H,1-5H2.
What are the key properties of 2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 229.63 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 54592447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).