4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid

C6H4F3NO2 — CID 14495608

IUPAC4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1c[nH]cc1C(F)(F)F
InChIInChI=1S/C6H4F3NO2/c7-6(8,9)4-2-10-1-3(4)5(11)12/h1-2,10H,(H,11,12)
InChIKeyCFNJWBNBIDWUEN-UHFFFAOYSA-N
MW179.10 g/mol
LogP1.73
Rot. Bonds1

About 4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid

4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid (PubChem CID 14495608) has the molecular formula C6H4F3NO2 and a molecular weight of 179.10 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
PubChem CID14495608
Molecular FormulaC6H4F3NO2
Molecular Weight179.10 g/mol
Exact Mass179.02
IUPAC Name4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1c[nH]cc1C(F)(F)F
InChIInChI=1S/C6H4F3NO2/c7-6(8,9)4-2-10-1-3(4)5(11)12/h1-2,10H,(H,11,12)
InChIKeyCFNJWBNBIDWUEN-UHFFFAOYSA-N
XLogP1.73
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

Pyrrole-3-carboxylic acid
CID 101030
4-Methyl-1H-pyrrole-3-carboxylic acid
CID 274408
Ethyl 4-methyl-1h-pyrrole-3-carboxylate
CID 235044
Pyrrole-3,4-dicarboxylic acid
CID 361843
1-methyl-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
CID 11788779
ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
CID 14370786
1,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 20262086
4-ethyl-1H-pyrrole-3-carboxylic acid
CID 21945923
Pyrrole-3-Carboxylic Acid Hydrate
CID 45076181
4-fluoro-1H-pyrrole-3-carboxylic acid
CID 84038368
4-bromo-1H-pyrrole-3-carboxylic acid
CID 131018836
Methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
CID 57699539

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid (CID 14495608) is 4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid is O=C(O)c1c[nH]cc1C(F)(F)F.
What is the InChIKey of 4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid?
The InChIKey is CFNJWBNBIDWUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2/c7-6(8,9)4-2-10-1-3(4)5(11)12/h1-2,10H,(H,11,12).
What are the key properties of 4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid?
4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid has a molecular weight of 179.10 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 14495608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).