4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid

C14H10F3NO3 — CID 62116453

IUPAC4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C14H10F3NO3/c15-14(16,17)10-3-1-8(2-4-10)5-12(19)9-6-11(13(20)21)18-7-9/h1-4,6-7,18H,5H2,(H,20,21)
InChIKeyQNFKUHHLVVGVGQ-UHFFFAOYSA-N
MW297.23 g/mol
LogP3.16
Rot. Bonds4

About 4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid

4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 62116453) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is 4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid
PubChem CID62116453
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C14H10F3NO3/c15-14(16,17)10-3-1-8(2-4-10)5-12(19)9-6-11(13(20)21)18-7-9/h1-4,6-7,18H,5H2,(H,20,21)
InChIKeyQNFKUHHLVVGVGQ-UHFFFAOYSA-N
XLogP3.16
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(4-bromophenyl)acetyl]-1H-pyrrole-2-carboxylic acid
CID 43340268
1-[4-(aminomethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 116548236
2-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 63411309
2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid
CID 159416871
1-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 154014777
4-acetyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide
CID 17442920
1-pyridazin-4-yl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 105093000
4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723939
1-(3-amino-4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 116550965
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
1-(6-methyl-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 114971487
1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 80532396

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid (CID 62116453) is 4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid is O=C(Cc1ccc(C(F)(F)F)cc1)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is QNFKUHHLVVGVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3/c15-14(16,17)10-3-1-8(2-4-10)5-12(19)9-6-11(13(20)21)18-7-9/h1-4,6-7,18H,5H2,(H,20,21).
What are the key properties of 4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid?
4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 297.23 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 62116453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).