2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid

C13H10F3NO2 — CID 174421664

IUPAC2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)n1C(F)(F)F
InChIInChI=1S/C13H10F3NO2/c1-8-10(12(18)19)7-11(17(8)13(14,15)16)9-5-3-2-4-6-9/h2-7H,1H3,(H,18,19)
InChIKeyDXSZCRZLADHJAN-UHFFFAOYSA-N
MW269.22 g/mol
LogP3.64
Rot. Bonds2

About 2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid

2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 174421664) has the molecular formula C13H10F3NO2 and a molecular weight of 269.22 g/mol. Its IUPAC name is 2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID174421664
Molecular FormulaC13H10F3NO2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC Name2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)n1C(F)(F)F
InChIInChI=1S/C13H10F3NO2/c1-8-10(12(18)19)7-11(17(8)13(14,15)16)9-5-3-2-4-6-9/h2-7H,1H3,(H,18,19)
InChIKeyDXSZCRZLADHJAN-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 58358774
1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 82085719
2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid
CID 2736901
(1,2-dimethyl-5-phenylpyrrol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 53016708
5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid
CID 82297727
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
2-methyl-5-phenyl-1-propan-2-ylpyrrole-3-carboxamide
CID 3723866
sodium;1,2-dimethyl-4-oxo-6-phenylpyridine-3-carboxylic acid;hydride
CID 173391931
2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid
CID 18522188
ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 134834275
1-ethyl-2-methyl-5-pyridin-4-ylpyrrole-3-carboxylic acid
CID 91672243
1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
CID 154050311

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 174421664) is 2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid is Cc1c(C(=O)O)cc(-c2ccccc2)n1C(F)(F)F.
What is the InChIKey of 2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is DXSZCRZLADHJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2/c1-8-10(12(18)19)7-11(17(8)13(14,15)16)9-5-3-2-4-6-9/h2-7H,1H3,(H,18,19).
What are the key properties of 2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid?
2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenyl-1-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 174421664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).