1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone

C12H14F3NO — CID 4243847

IUPAC1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone
SMILESC=Cn1c(C(=O)C(F)(F)F)cc(CCC)c1C
InChIInChI=1S/C12H14F3NO/c1-4-6-9-7-10(11(17)12(13,14)15)16(5-2)8(9)3/h5,7H,2,4,6H2,1,3H3
InChIKeyGJYXITSAPLRUNU-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.59
Rot. Bonds4

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

1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone (PubChem CID 4243847) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone
PubChem CID4243847
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone
SMILESC=Cn1c(C(=O)C(F)(F)F)cc(CCC)c1C
InChIInChI=1S/C12H14F3NO/c1-4-6-9-7-10(11(17)12(13,14)15)16(5-2)8(9)3/h5,7H,2,4,6H2,1,3H3
InChIKeyGJYXITSAPLRUNU-UHFFFAOYSA-N
XLogP3.59
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone (CID 4243847) is 1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone is C=Cn1c(C(=O)C(F)(F)F)cc(CCC)c1C.
What is the InChIKey of 1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is GJYXITSAPLRUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-4-6-9-7-10(11(17)12(13,14)15)16(5-2)8(9)3/h5,7H,2,4,6H2,1,3H3.
What are the key properties of 1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone?
1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 245.24 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 4243847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).