2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid

C11H15F2NO2 — CID 165441235

IUPAC2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid
SMILESCCC(C)(C)c1cc(C(=O)O)c(C(F)F)[nH]1
InChIInChI=1S/C11H15F2NO2/c1-4-11(2,3)7-5-6(10(15)16)8(14-7)9(12)13/h5,9,14H,4H2,1-3H3,(H,15,16)
InChIKeyIPSKJSGOXJBYIJ-UHFFFAOYSA-N
MW231.24 g/mol
LogP3.34
Rot. Bonds4

About 2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid

2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid (PubChem CID 165441235) has the molecular formula C11H15F2NO2 and a molecular weight of 231.24 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid
PubChem CID165441235
Molecular FormulaC11H15F2NO2
Molecular Weight231.24 g/mol
Exact Mass231.11
IUPAC Name2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid
SMILESCCC(C)(C)c1cc(C(=O)O)c(C(F)F)[nH]1
InChIInChI=1S/C11H15F2NO2/c1-4-11(2,3)7-5-6(10(15)16)8(14-7)9(12)13/h5,9,14H,4H2,1-3H3,(H,15,16)
InChIKeyIPSKJSGOXJBYIJ-UHFFFAOYSA-N
XLogP3.34
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

5-tert-butyl-2-propan-2-yl-1H-pyrrole-3-carboxylic acid
CID 165441475
2-(difluoromethyl)-5-hydroxy-6-oxo-1H-pyridine-3-carboxylic acid
CID 130100251
5-(2-methylbutan-2-yl)-1H-pyrazole-3-carboxylic acid
CID 69116852
2-(difluoromethyl)-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-4-one
CID 130085372
5-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridine-3-carboxylic acid
CID 130079672
2-(difluoromethyl)-3-methyl-6-(trifluoromethyl)-1H-pyridin-4-one
CID 118825989
6-(2,2-dimethylbutyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 13020239
2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 63017647
5-methyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
CID 84664446
2-(2-methylbutan-2-yl)-5-(2-methylpentoxy)benzoic acid
CID 138657502
3-hydroxy-6-(2-methylbutan-2-yl)-1H-pyridin-2-one
CID 174114069
2-(ethylamino)benzene-1,3-dicarboxylic acid
CID 141058126

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid (CID 165441235) is 2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid is CCC(C)(C)c1cc(C(=O)O)c(C(F)F)[nH]1.
What is the InChIKey of 2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid?
The InChIKey is IPSKJSGOXJBYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO2/c1-4-11(2,3)7-5-6(10(15)16)8(14-7)9(12)13/h5,9,14H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid?
2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid has a molecular weight of 231.24 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-(2-methylbutan-2-yl)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 165441235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).