1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone

C10H10F3NO — CID 3431186

IUPAC1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone
SMILESC=Cn1c(C(=O)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C10H10F3NO/c1-4-14-7(3)6(2)5-8(14)9(15)10(11,12)13/h4-5H,1H2,2-3H3
InChIKeyKCUCPZZHOHNDCN-UHFFFAOYSA-N
MW217.19 g/mol
LogP2.95
Rot. Bonds2

About 1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone

1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone (PubChem CID 3431186) has the molecular formula C10H10F3NO and a molecular weight of 217.19 g/mol. Its IUPAC name is 1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone
PubChem CID3431186
Molecular FormulaC10H10F3NO
Molecular Weight217.19 g/mol
Exact Mass217.07
IUPAC Name1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone
SMILESC=Cn1c(C(=O)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C10H10F3NO/c1-4-14-7(3)6(2)5-8(14)9(15)10(11,12)13/h4-5H,1H2,2-3H3
InChIKeyKCUCPZZHOHNDCN-UHFFFAOYSA-N
XLogP2.95
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone (CID 3431186) is 1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone is C=Cn1c(C(=O)C(F)(F)F)cc(C)c1C.
What is the InChIKey of 1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is KCUCPZZHOHNDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO/c1-4-14-7(3)6(2)5-8(14)9(15)10(11,12)13/h4-5H,1H2,2-3H3.
What are the key properties of 1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone?
1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 217.19 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethenyl-4,5-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 3431186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).