2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone

C13H10F3NO — CID 3127245

IUPAC2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone
SMILESCc1ccc(-c2ccc(C(=O)C(F)(F)F)[nH]2)cc1
InChIInChI=1S/C13H10F3NO/c1-8-2-4-9(5-3-8)10-6-7-11(17-10)12(18)13(14,15)16/h2-7,17H,1H3
InChIKeyYLTWRPVBIIUZKL-UHFFFAOYSA-N
MW253.22 g/mol
LogP3.74
Rot. Bonds2

About 2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone

2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone (PubChem CID 3127245) has the molecular formula C13H10F3NO and a molecular weight of 253.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone
PubChem CID3127245
Molecular FormulaC13H10F3NO
Molecular Weight253.22 g/mol
Exact Mass253.07
IUPAC Name2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone
SMILESCc1ccc(-c2ccc(C(=O)C(F)(F)F)[nH]2)cc1
InChIInChI=1S/C13H10F3NO/c1-8-2-4-9(5-3-8)10-6-7-11(17-10)12(18)13(14,15)16/h2-7,17H,1H3
InChIKeyYLTWRPVBIIUZKL-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone (CID 3127245) is 2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone is Cc1ccc(-c2ccc(C(=O)C(F)(F)F)[nH]2)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone?
The InChIKey is YLTWRPVBIIUZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO/c1-8-2-4-9(5-3-8)10-6-7-11(17-10)12(18)13(14,15)16/h2-7,17H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone?
2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone has a molecular weight of 253.22 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 3127245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).