1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone

C13H10F3NO — CID 141284178

IUPAC1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(-c2cc[nH]c2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO/c1-8(18)10-4-11(9-2-3-17-7-9)6-12(5-10)13(14,15)16/h2-7,17H,1H3
InChIKeyFTOSFEUIDBLFKP-UHFFFAOYSA-N
MW253.22 g/mol
LogP3.90
Rot. Bonds2

About 1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone

1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 141284178) has the molecular formula C13H10F3NO and a molecular weight of 253.22 g/mol. Its IUPAC name is 1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID141284178
Molecular FormulaC13H10F3NO
Molecular Weight253.22 g/mol
Exact Mass253.07
IUPAC Name1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(-c2cc[nH]c2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO/c1-8(18)10-4-11(9-2-3-17-7-9)6-12(5-10)13(14,15)16/h2-7,17H,1H3
InChIKeyFTOSFEUIDBLFKP-UHFFFAOYSA-N
XLogP3.90
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone (CID 141284178) is 1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(-c2cc[nH]c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is FTOSFEUIDBLFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO/c1-8(18)10-4-11(9-2-3-17-7-9)6-12(5-10)13(14,15)16/h2-7,17H,1H3.
What are the key properties of 1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone?
1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 253.22 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-pyrrol-3-yl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 141284178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).