1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone

C12H16F3NO — CID 71670557

IUPAC1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)CC(N2CCCC2)=C1C(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-11(2)7-8(16-5-3-4-6-16)9(11)10(17)12(13,14)15/h3-7H2,1-2H3
InChIKeyGIYRRBAGIHYTCA-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.90
Rot. Bonds2

About 1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone

1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone (PubChem CID 71670557) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone
PubChem CID71670557
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)CC(N2CCCC2)=C1C(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-11(2)7-8(16-5-3-4-6-16)9(11)10(17)12(13,14)15/h3-7H2,1-2H3
InChIKeyGIYRRBAGIHYTCA-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-Dimethyl-2-(2,2,3,3,3-pentafluoropropan-oyl)-3-(pyrrolidin-1-yl)cyclohex-2-en-1-one
CID 129754878
2-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-5,5-di-methyl-3-(pyrrolidin-1-yl)cyclohex-2-en-1-one
CID 129756110
2-Fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
CID 154691747
5,5-Dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one
CID 164763101
5,5-Dimethyl-2-(pentafluoro-lambda6-sulfanyl)-3-pyrrolidin-1-ylcyclohex-2-en-1-one
CID 164763509
1-[2-(Dimethylamino)-4,4-dimethylcyclobuten-1-yl]-2,2,2-trifluoroethanone
CID 71670549
1-[2-(Dimethylamino)spiro[3.3]hept-2-en-3-yl]-2,2,2-trifluoroethanone
CID 71670556
2,2,2-Trifluoro-1-(2-pyrrolidin-1-ylspiro[3.3]hept-2-en-3-yl)ethanone
CID 71670558
2,2,2-Trifluoro-1-(2-pyrrolidin-1-ylspiro[3.4]oct-2-en-3-yl)ethanone
CID 71670559
1-[3,3-Dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one
CID 71670965
1-[2-(Diethylamino)spiro[3.3]hept-2-en-3-yl]-2,2,2-trifluoroethanone
CID 101504698
[2-[Butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium
CID 102091906

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone (CID 71670557) is 1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone is CC1(C)CC(N2CCCC2)=C1C(=O)C(F)(F)F.
What is the InChIKey of 1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is GIYRRBAGIHYTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-11(2)7-8(16-5-3-4-6-16)9(11)10(17)12(13,14)15/h3-7H2,1-2H3.
What are the key properties of 1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone?
1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 247.26 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-2-pyrrolidin-1-ylcyclobuten-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 71670557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).