1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone

C10H12F3NO — CID 100594421

IUPAC1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone
SMILESCCn1c(C)cc(C(=O)C(F)(F)F)c1C
InChIInChI=1S/C10H12F3NO/c1-4-14-6(2)5-8(7(14)3)9(15)10(11,12)13/h5H,4H2,1-3H3
InChIKeyOYMCUAPJAMTZIN-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.87
Rot. Bonds2

About 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone (PubChem CID 100594421) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone
PubChem CID100594421
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone
SMILESCCn1c(C)cc(C(=O)C(F)(F)F)c1C
InChIInChI=1S/C10H12F3NO/c1-4-14-6(2)5-8(7(14)3)9(15)10(11,12)13/h5H,4H2,1-3H3
InChIKeyOYMCUAPJAMTZIN-UHFFFAOYSA-N
XLogP2.87
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone
CID 82495978
1-(1-ethyl-2-methylpyrrol-3-yl)-2,2,2-trifluoroethanone
CID 14968212
2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid
CID 119349121
3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid
CID 119351480
2-(diethylamino)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 43226614
N-(3-aminopropyl)-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
CID 119407091
1-ethyl-N-[(2R)-2-(ethylamino)propyl]-2,5-dimethylpyrrole-3-carboxamide
CID 120654873
4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid
CID 119353000
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate
CID 3427193
1-ethyl-N-(4-hydroxy-2,2-dimethylpentyl)-2,5-dimethylpyrrole-3-carboxamide
CID 111480378
2-(3,5-difluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 62400323

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone (CID 100594421) is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone is CCn1c(C)cc(C(=O)C(F)(F)F)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is OYMCUAPJAMTZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO/c1-4-14-6(2)5-8(7(14)3)9(15)10(11,12)13/h5H,4H2,1-3H3.
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone?
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 219.21 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 100594421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).