5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid

C13H11F2NO2 — CID 82297727

IUPAC5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccc(F)c(F)c2)n1C
InChIInChI=1S/C13H11F2NO2/c1-7-9(13(17)18)6-12(16(7)2)8-3-4-10(14)11(15)5-8/h3-6H,1-2H3,(H,17,18)
InChIKeyXHMAGFFSFBKRRZ-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.98
Rot. Bonds2

About 5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid

5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid (PubChem CID 82297727) has the molecular formula C13H11F2NO2 and a molecular weight of 251.23 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid
PubChem CID82297727
Molecular FormulaC13H11F2NO2
Molecular Weight251.23 g/mol
Exact Mass251.08
IUPAC Name5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccc(F)c(F)c2)n1C
InChIInChI=1S/C13H11F2NO2/c1-7-9(13(17)18)6-12(16(7)2)8-3-4-10(14)11(15)5-8/h3-6H,1-2H3,(H,17,18)
InChIKeyXHMAGFFSFBKRRZ-UHFFFAOYSA-N
XLogP2.98
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxamide
CID 116828486
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
CID 63961568
5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide
CID 3853810
4-(3,4-difluorophenyl)-2-hydroxybenzoic acid
CID 53225879
6-(3,4-difluorophenyl)-2-methylpyridine-3-carboxylic acid
CID 69038091
5-(3,4-dimethylphenyl)-1-ethyl-2-methylpyrrole-3-carboxylic acid
CID 82089263
1,2-dimethyl-5-(2,3,4-trimethylphenyl)pyrrole-3-carboxylic acid
CID 116828679
1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 82085719
5-(3,4-difluorophenyl)-2-methyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxamide
CID 4993053
5-(3,4-difluorophenyl)-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide
CID 4665187
2-fluoro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 64984855

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid (CID 82297727) is 5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)cc(-c2ccc(F)c(F)c2)n1C.
What is the InChIKey of 5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid?
The InChIKey is XHMAGFFSFBKRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO2/c1-7-9(13(17)18)6-12(16(7)2)8-3-4-10(14)11(15)5-8/h3-6H,1-2H3,(H,17,18).
What are the key properties of 5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid?
5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid has a molecular weight of 251.23 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 82297727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).