2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone

C12H16F3NO — CID 11831750

IUPAC2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone
SMILESO=C(C1=C(N2CCCC2)CCCC1)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c13-12(14,15)11(17)9-5-1-2-6-10(9)16-7-3-4-8-16/h1-8H2
InChIKeyLKPRAUQQQJOCEP-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.04
Rot. Bonds2

About 2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone

2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone (PubChem CID 11831750) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone
PubChem CID11831750
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone
SMILESO=C(C1=C(N2CCCC2)CCCC1)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c13-12(14,15)11(17)9-5-1-2-6-10(9)16-7-3-4-8-16/h1-8H2
InChIKeyLKPRAUQQQJOCEP-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-3-(pyrrolidin-1-yl)cyclohex-2-en-1-one
CID 301501
3-(Pyrrolidin-1-yl)-2-trifluoroacetylcyclohex-2-en-1-one
CID 129755908
2-(2,2,3,3,3-Pentafluoropropanoyl)-3-(pyrrolidin-1-yl)cyclohex-2-en-1-one
CID 129755996
2-(2,2,3,3,3-Pentafluoropropanoyl)-3-piperidino-cyclohex-2-en-1-one
CID 129756064
1,3-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-one
CID 59283982
1,3-Dimethyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-4-one
CID 59283998
2-Acetyl-3-pyrrolidin-1-yl-cyclohex-2-enone
CID 2751149
2,2,2-Trifluoro-1-(2-pyrrolidin-1-ylspiro[3.4]oct-2-en-3-yl)ethanone
CID 71670559
2,2,2-Trifluoro-1-(8-pyrrolidin-1-yl-7-bicyclo[4.2.0]oct-7-enyl)ethanone
CID 101504700
1-[2-(Pyrrolidin-1-yl)cyclopent-1-en-1-yl]ethanone
CID 85870029
2-Butanoyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
CID 4405251
1-[(8aS)-5-pentyl-1,2,3,7,8,8a-hexahydroindolizin-6-yl]propan-1-one
CID 11579685

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone (CID 11831750) is 2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone is O=C(C1=C(N2CCCC2)CCCC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone?
The InChIKey is LKPRAUQQQJOCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c13-12(14,15)11(17)9-5-1-2-6-10(9)16-7-3-4-8-16/h1-8H2.
What are the key properties of 2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone?
2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone has a molecular weight of 247.26 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(2-pyrrolidin-1-ylcyclohexen-1-yl)ethanone is sourced from PubChem (CID 11831750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).