1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone

C12H15F3N2O — CID 126758458

IUPAC1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cccc2C(F)(F)F)CC1
InChIInChI=1S/C12H15F3N2O/c1-9(18)16-7-4-10(5-8-16)17-6-2-3-11(17)12(13,14)15/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyBTRNGXIQBSOWOD-UHFFFAOYSA-N
MW260.26 g/mol
LogP2.69
Rot. Bonds1

About 1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone

1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone (PubChem CID 126758458) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone
PubChem CID126758458
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cccc2C(F)(F)F)CC1
InChIInChI=1S/C12H15F3N2O/c1-9(18)16-7-4-10(5-8-16)17-6-2-3-11(17)12(13,14)15/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyBTRNGXIQBSOWOD-UHFFFAOYSA-N
XLogP2.69
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrrole-2-carboxylic acid
CID 62715208
2-tert-butyl-1-cyclopentylpyrrole
CID 167365974
1-acetyl-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 6470827
ethane;1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 143567977
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
ethane;1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
CID 144862608
1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid
CID 64565711
1-[1-(2-fluoro-3-methylbenzoyl)piperidin-4-yl]pyrrole-2-carboxylic acid
CID 166178934
N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 124508544
1-[4-[2-(dimethylamino)-5-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 75471105
2-(methylamino)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 120705849
(1-cyclopropylpyrrol-2-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680510

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone (CID 126758458) is 1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is BTRNGXIQBSOWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-9(18)16-7-4-10(5-8-16)17-6-2-3-11(17)12(13,14)15/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of 1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone?
1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 260.26 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(trifluoromethyl)pyrrol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 126758458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).