2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid

C13H10F3NO2 — CID 82362503

IUPAC2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)ccn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2/c1-8-11(12(18)19)5-6-17(8)10-4-2-3-9(7-10)13(14,15)16/h2-7H,1H3,(H,18,19)
InChIKeyXBHPJWRVJPKRRM-UHFFFAOYSA-N
MW269.22 g/mol
LogP3.50
Rot. Bonds2

About 2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid

2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid (PubChem CID 82362503) has the molecular formula C13H10F3NO2 and a molecular weight of 269.22 g/mol. Its IUPAC name is 2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
PubChem CID82362503
Molecular FormulaC13H10F3NO2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC Name2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)ccn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2/c1-8-11(12(18)19)5-6-17(8)10-4-2-3-9(7-10)13(14,15)16/h2-7H,1H3,(H,18,19)
InChIKeyXBHPJWRVJPKRRM-UHFFFAOYSA-N
XLogP3.50
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid
CID 82362513
5-hydroxy-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 70267707
5-bromo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 143779393
3-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 18439300
1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
CID 4101882
5-ethenyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 141151685
10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid
CID 4310
5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 58072379
6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid
CID 100785698
2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
CID 140722626
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
2-methyl-2-[methyl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 119200825

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid (CID 82362503) is 2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)ccn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The InChIKey is XBHPJWRVJPKRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2/c1-8-11(12(18)19)5-6-17(8)10-4-2-3-9(7-10)13(14,15)16/h2-7H,1H3,(H,18,19).
What are the key properties of 2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 82362503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).