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

C13H10F3NO2 — CID 117222908

IUPAC1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESCn1ccc(-c2cccc(C(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C13H10F3NO2/c1-17-6-5-10(11(17)12(18)19)8-3-2-4-9(7-8)13(14,15)16/h2-7H,1H3,(H,18,19)
InChIKeyBUHCTPSMUHWOCE-UHFFFAOYSA-N
MW269.22 g/mol
LogP3.41
Rot. Bonds2

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

1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (PubChem CID 117222908) has the molecular formula C13H10F3NO2 and a molecular weight of 269.22 g/mol. Its IUPAC name is 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
PubChem CID117222908
Molecular FormulaC13H10F3NO2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC Name1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESCn1ccc(-c2cccc(C(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C13H10F3NO2/c1-17-6-5-10(11(17)12(18)19)8-3-2-4-9(7-8)13(14,15)16/h2-7H,1H3,(H,18,19)
InChIKeyBUHCTPSMUHWOCE-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-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-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid
CID 59625707
1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 117223527
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
CID 118812821
3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
CID 67133111
2-[1-methyl-4-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid
CID 105423982
1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 22905835
2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 172876886
4-oxo-3-[3-(trifluoromethyl)phenyl]quinolizine-1-carboxylic acid
CID 19020453
3-benzoyl-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
CID 13201825
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (CID 117222908) is 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is Cn1ccc(-c2cccc(C(F)(F)F)c2)c1C(=O)O.
What is the InChIKey of 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The InChIKey is BUHCTPSMUHWOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2/c1-17-6-5-10(11(17)12(18)19)8-3-2-4-9(7-8)13(14,15)16/h2-7H,1H3,(H,18,19).
What are the key properties of 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 117222908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).