2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride

C14H13ClF3NO2 — CID 67252138

IUPAC2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
SMILESCc1cc(C(=O)O)c(C)n1-c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C14H12F3NO2.ClH/c1-8-7-10(13(19)20)9(2)18(8)12-6-4-3-5-11(12)14(15,16)17;/h3-7H,1-2H3,(H,19,20);1H
InChIKeySXZOOEVQAUXAQL-UHFFFAOYSA-N
MW319.71 g/mol
LogP4.23
Rot. Bonds2

About 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride

2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride (PubChem CID 67252138) has the molecular formula C14H13ClF3NO2 and a molecular weight of 319.71 g/mol. Its IUPAC name is 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
PubChem CID67252138
Molecular FormulaC14H13ClF3NO2
Molecular Weight319.71 g/mol
Exact Mass319.06
IUPAC Name2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
SMILESCc1cc(C(=O)O)c(C)n1-c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C14H12F3NO2.ClH/c1-8-7-10(13(19)20)9(2)18(8)12-6-4-3-5-11(12)14(15,16)17;/h3-7H,1-2H3,(H,19,20);1H
InChIKeySXZOOEVQAUXAQL-UHFFFAOYSA-N
XLogP4.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 213329
1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2739317
1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2776579
2,5-Dimethyl-1-[(pyridin-4-yl)methyl]-1H-pyrrole-3-carboxylic acid
CID 2736289
Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16228326
2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
CID 11769371
2-(1H-pyrrol-1-yl)benzoic acid
CID 728521
5-chloro-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 767153
3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
CID 801500
2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 292955
1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride?
The IUPAC name of 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride (CID 67252138) is 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride is Cc1cc(C(=O)O)c(C)n1-c1ccccc1C(F)(F)F.Cl.
What is the InChIKey of 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride?
The InChIKey is SXZOOEVQAUXAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2.ClH/c1-8-7-10(13(19)20)9(2)18(8)12-6-4-3-5-11(12)14(15,16)17;/h3-7H,1-2H3,(H,19,20);1H.
What are the key properties of 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride?
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride has a molecular weight of 319.71 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67252138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).