5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid

C13H9ClF3NO2 — CID 43671816

IUPAC5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H9ClF3NO2/c1-18-10(4-5-11(18)12(19)20)8-3-2-7(14)6-9(8)13(15,16)17/h2-6H,1H3,(H,19,20)
InChIKeyFLFVSUPAEZKECU-UHFFFAOYSA-N
MW303.67 g/mol
LogP4.06
Rot. Bonds2

About 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid

5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 43671816) has the molecular formula C13H9ClF3NO2 and a molecular weight of 303.67 g/mol. Its IUPAC name is 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID43671816
Molecular FormulaC13H9ClF3NO2
Molecular Weight303.67 g/mol
Exact Mass303.03
IUPAC Name5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H9ClF3NO2/c1-18-10(4-5-11(18)12(19)20)8-3-2-7(14)6-9(8)13(15,16)17/h2-6H,1H3,(H,19,20)
InChIKeyFLFVSUPAEZKECU-UHFFFAOYSA-N
XLogP4.06
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 51368412
5-(5-chloro-1-methylindol-3-yl)-1-methylpyrrole-2-carboxylic acid
CID 115110335
5-(4-chloro-2-fluorophenyl)-1-ethylpyrrole-2-carboxylic acid
CID 43671806
5-(2,4-dimethylphenyl)-1-methylpyrrole-2-carboxylic acid
CID 43671773
1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 43671677
5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid
CID 55131093
3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111366
5-(6-chloro-1H-indol-2-yl)-1-methylpyrrole-2-carboxylic acid
CID 115110161
4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid
CID 171393077
5-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid
CID 103481210
4-amino-3-chloro-6-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 22677250
5-(2-bromo-5-chlorophenyl)-1-ethylpyrrole-2-carboxylic acid
CID 81275513

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid (CID 43671816) is 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid is Cn1c(C(=O)O)ccc1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is FLFVSUPAEZKECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO2/c1-18-10(4-5-11(18)12(19)20)8-3-2-7(14)6-9(8)13(15,16)17/h2-6H,1H3,(H,19,20).
What are the key properties of 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid?
5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 303.67 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 43671816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).