1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

C13H6F4N2O2 — CID 79516333

IUPAC1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESN#Cc1c(F)cccc1-n1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H6F4N2O2/c14-10-2-1-3-11(7(10)4-18)19-5-8(12(20)21)9(6-19)13(15,16)17/h1-3,5-6H,(H,20,21)
InChIKeyXCONLKHXDJVWSL-UHFFFAOYSA-N
MW298.20 g/mol
LogP3.21
Rot. Bonds2

About 1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid

1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 79516333) has the molecular formula C13H6F4N2O2 and a molecular weight of 298.20 g/mol. Its IUPAC name is 1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID79516333
Molecular FormulaC13H6F4N2O2
Molecular Weight298.20 g/mol
Exact Mass298.04
IUPAC Name1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESN#Cc1c(F)cccc1-n1cc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C13H6F4N2O2/c14-10-2-1-3-11(7(10)4-18)19-5-8(12(20)21)9(6-19)13(15,16)17/h1-3,5-6H,(H,20,21)
InChIKeyXCONLKHXDJVWSL-UHFFFAOYSA-N
XLogP3.21
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 64589206
1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid
CID 79522262
1-(3-chloro-4-cyano-2-pyridinyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 107061608
1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 79512608
2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 79513311
2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 56583913
2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate
CID 159150897
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171017082
3-cyano-2-fluoro-4-(trifluoromethyl)benzamide
CID 171015886
3-(2-cyano-3-fluorophenoxy)benzoic acid
CID 63943454
4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid
CID 63187452

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 79516333) is 1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is N#Cc1c(F)cccc1-n1cc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is XCONLKHXDJVWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4N2O2/c14-10-2-1-3-11(7(10)4-18)19-5-8(12(20)21)9(6-19)13(15,16)17/h1-3,5-6H,(H,20,21).
What are the key properties of 1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 298.20 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-3-fluorophenyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 79516333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).