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

C8H8F3NO — CID 82403740

IUPAC1-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)cn1C
InChIInChI=1S/C8H8F3NO/c1-5(13)7-3-6(4-12(7)2)8(9,10)11/h3-4H,1-2H3
InChIKeyJGAQRRCBAWYRPU-UHFFFAOYSA-N
MW191.15 g/mol
LogP2.25
Rot. Bonds1

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

1-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]ethanone (PubChem CID 82403740) has the molecular formula C8H8F3NO and a molecular weight of 191.15 g/mol. Its IUPAC name is 1-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]ethanone
PubChem CID82403740
Molecular FormulaC8H8F3NO
Molecular Weight191.15 g/mol
Exact Mass191.06
IUPAC Name1-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)cn1C
InChIInChI=1S/C8H8F3NO/c1-5(13)7-3-6(4-12(7)2)8(9,10)11/h3-4H,1-2H3
InChIKeyJGAQRRCBAWYRPU-UHFFFAOYSA-N
XLogP2.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]ethanone (CID 82403740) is 1-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]ethanone is CC(=O)c1cc(C(F)(F)F)cn1C.
What is the InChIKey of 1-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]ethanone?
The InChIKey is JGAQRRCBAWYRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO/c1-5(13)7-3-6(4-12(7)2)8(9,10)11/h3-4H,1-2H3.
What are the key properties of 1-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]ethanone?
1-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]ethanone has a molecular weight of 191.15 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-(trifluoromethyl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 82403740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).