2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid

C13H8F5NO2 — CID 115564074

IUPAC2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H8F5NO2/c1-4-3-6(13(20)21)5(2)19(4)12-10(17)8(15)7(14)9(16)11(12)18/h3H,1-2H3,(H,20,21)
InChIKeyHFLMMHDVFYGBCA-UHFFFAOYSA-N
MW305.20 g/mol
LogP3.49
Rot. Bonds2

About 2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid

2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid (PubChem CID 115564074) has the molecular formula C13H8F5NO2 and a molecular weight of 305.20 g/mol. Its IUPAC name is 2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid
PubChem CID115564074
Molecular FormulaC13H8F5NO2
Molecular Weight305.20 g/mol
Exact Mass305.05
IUPAC Name2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H8F5NO2/c1-4-3-6(13(20)21)5(2)19(4)12-10(17)8(15)7(14)9(16)11(12)18/h3H,1-2H3,(H,20,21)
InChIKeyHFLMMHDVFYGBCA-UHFFFAOYSA-N
XLogP3.49
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28541722
1-(4-bromo-2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 65470007
1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28968682
2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295
3-acetyl-2-fluoro-5-methylbenzoic acid
CID 164892614
2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-3-carboxylic acid
CID 107647550
1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28977736
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
2,5-dimethyl-1-(1,2-oxazol-4-yl)pyrrole-3-carboxylic acid
CID 62902400
1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 43805801
2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid
CID 82134559
2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrole-3-carboxylic acid
CID 79042723

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid (CID 115564074) is 2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid?
The InChIKey is HFLMMHDVFYGBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5NO2/c1-4-3-6(13(20)21)5(2)19(4)12-10(17)8(15)7(14)9(16)11(12)18/h3H,1-2H3,(H,20,21).
What are the key properties of 2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid?
2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid has a molecular weight of 305.20 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 115564074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).