1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone

C15H14F3NO — CID 2526763

IUPAC1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(Cc2cccc(C(F)(F)F)c2)c[nH]c1C
InChIInChI=1S/C15H14F3NO/c1-9-14(10(2)20)12(8-19-9)6-11-4-3-5-13(7-11)15(16,17)18/h3-5,7-8,19H,6H2,1-2H3
InChIKeyMPCQLOCLNPFTRZ-UHFFFAOYSA-N
MW281.28 g/mol
LogP4.14
Rot. Bonds3

About 1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone

1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 2526763) has the molecular formula C15H14F3NO and a molecular weight of 281.28 g/mol. Its IUPAC name is 1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone
PubChem CID2526763
Molecular FormulaC15H14F3NO
Molecular Weight281.28 g/mol
Exact Mass281.10
IUPAC Name1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(Cc2cccc(C(F)(F)F)c2)c[nH]c1C
InChIInChI=1S/C15H14F3NO/c1-9-14(10(2)20)12(8-19-9)6-11-4-3-5-13(7-11)15(16,17)18/h3-5,7-8,19H,6H2,1-2H3
InChIKeyMPCQLOCLNPFTRZ-UHFFFAOYSA-N
XLogP4.14
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone (CID 2526763) is 1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(Cc2cccc(C(F)(F)F)c2)c[nH]c1C.
What is the InChIKey of 1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is MPCQLOCLNPFTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO/c1-9-14(10(2)20)12(8-19-9)6-11-4-3-5-13(7-11)15(16,17)18/h3-5,7-8,19H,6H2,1-2H3.
What are the key properties of 1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone?
1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 281.28 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 2526763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).