2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

C12H18F3NO2 — CID 116572877

IUPAC2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESO=C(CC1CCOCC1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)11(3-4-16-8-11)10(17)7-9-1-5-18-6-2-9/h9,16H,1-8H2
InChIKeyWBPGJNJVVIBFDO-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.91
Rot. Bonds3

About 2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (PubChem CID 116572877) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
PubChem CID116572877
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESO=C(CC1CCOCC1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)11(3-4-16-8-11)10(17)7-9-1-5-18-6-2-9/h9,16H,1-8H2
InChIKeyWBPGJNJVVIBFDO-UHFFFAOYSA-N
XLogP1.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(Difluoromethoxy)piperidin-3-yl]-2,2-dimethylpropan-1-one
CID 176833451
Oxan-3-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 107138373
3-(Oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
CID 113538329
5-Oxaspiro[3.5]nonan-8-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 116572758
6-Oxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 116572801
Oxan-4-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 116572819
2,6-Dioxaspiro[4.5]decan-9-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 116572828
4-Methoxy-2-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one
CID 116572838
4-(Oxolan-2-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]butan-1-one
CID 116572948
3-(Oxolan-3-yl)-1-piperidin-4-ylpropan-1-one
CID 68853885
2-(Oxan-4-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982187
Oxan-3-yl(pyrrolidin-3-yl)methanone
CID 107138357

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (CID 116572877) is 2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is O=C(CC1CCOCC1)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The InChIKey is WBPGJNJVVIBFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO2/c13-12(14,15)11(3-4-16-8-11)10(17)7-9-1-5-18-6-2-9/h9,16H,1-8H2.
What are the key properties of 2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone has a molecular weight of 265.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 116572877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).