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

C13H9ClF3NO2 — CID 51368412

IUPAC5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H9ClF3NO2/c1-18-10(4-5-11(18)12(19)20)8-6-7(13(15,16)17)2-3-9(8)14/h2-6H,1H3,(H,19,20)
InChIKeyYSAZPCYNXFTXJR-UHFFFAOYSA-N
MW303.67 g/mol
LogP4.06
Rot. Bonds2

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

5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 51368412) has the molecular formula C13H9ClF3NO2 and a molecular weight of 303.67 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID51368412
Molecular FormulaC13H9ClF3NO2
Molecular Weight303.67 g/mol
Exact Mass303.03
IUPAC Name5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H9ClF3NO2/c1-18-10(4-5-11(18)12(19)20)8-6-7(13(15,16)17)2-3-9(8)14/h2-6H,1H3,(H,19,20)
InChIKeyYSAZPCYNXFTXJR-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-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid
CID 55131093
1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 43671677
5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid
CID 69020012
5-(4-tert-butylphenyl)-1-methylpyrrole-2-carboxylic acid
CID 43671696
5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[(2-methyloxolan-2-yl)methyl]pyrrole-3-carboxylic acid
CID 69018455
1-chloro-2-(4-methylphenyl)-4-(trifluoromethyl)benzene
CID 162568601
5-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylpyridine-2-carboxamide
CID 171682359
1-propyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 43671676
5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-methylpyrrole-2-carboxylic acid
CID 65473777
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole
CID 163359401
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid
CID 82362513
5-(5-chloro-1-methylindol-3-yl)-1-methylpyrrole-2-carboxylic acid
CID 115110335

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid (CID 51368412) is 5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid is Cn1c(C(=O)O)ccc1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is YSAZPCYNXFTXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO2/c1-18-10(4-5-11(18)12(19)20)8-6-7(13(15,16)17)2-3-9(8)14/h2-6H,1H3,(H,19,20).
What are the key properties of 5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid?
5-[2-chloro-5-(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-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 51368412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).