1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone

C8H8F3NO — CID 157200438

IUPAC1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone
SMILESCC(=O)C1=CC(CC(F)(F)F)=NC1
InChIInChI=1S/C8H8F3NO/c1-5(13)6-2-7(12-4-6)3-8(9,10)11/h2H,3-4H2,1H3
InChIKeyKXUXLXGNMIZGKW-UHFFFAOYSA-N
MW191.15 g/mol
LogP1.91
Rot. Bonds2

About 1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone

1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone (PubChem CID 157200438) has the molecular formula C8H8F3NO and a molecular weight of 191.15 g/mol. Its IUPAC name is 1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone
PubChem CID157200438
Molecular FormulaC8H8F3NO
Molecular Weight191.15 g/mol
Exact Mass191.06
IUPAC Name1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone
SMILESCC(=O)C1=CC(CC(F)(F)F)=NC1
InChIInChI=1S/C8H8F3NO/c1-5(13)6-2-7(12-4-6)3-8(9,10)11/h2H,3-4H2,1H3
InChIKeyKXUXLXGNMIZGKW-UHFFFAOYSA-N
XLogP1.91
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one
CID 155280906
butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
CID 171794466
(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
CID 171794467
1-(5-methyl-2H-pyrrol-3-yl)ethanone
CID 125421320
1-(5-tert-butyl-2H-pyrrol-3-yl)ethanone
CID 157362144

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone (CID 157200438) is 1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone is CC(=O)C1=CC(CC(F)(F)F)=NC1.
What is the InChIKey of 1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone?
The InChIKey is KXUXLXGNMIZGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO/c1-5(13)6-2-7(12-4-6)3-8(9,10)11/h2H,3-4H2,1H3.
What are the key properties of 1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone?
1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone has a molecular weight of 191.15 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2,2-trifluoroethyl)-2H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 157200438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).