1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid

C13H9ClF3NO2 — CID 82362513

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)ccn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H9ClF3NO2/c1-7-9(12(19)20)4-5-18(7)11-3-2-8(6-10(11)14)13(15,16)17/h2-6H,1H3,(H,19,20)
InChIKeyWMECMJFKIMADQA-UHFFFAOYSA-N
MW303.67 g/mol
LogP4.16
Rot. Bonds2

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid

1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid (PubChem CID 82362513) has the molecular formula C13H9ClF3NO2 and a molecular weight of 303.67 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid
PubChem CID82362513
Molecular FormulaC13H9ClF3NO2
Molecular Weight303.67 g/mol
Exact Mass303.03
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)ccn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H9ClF3NO2/c1-7-9(12(19)20)4-5-18(7)11-3-2-8(6-10(11)14)13(15,16)17/h2-6H,1H3,(H,19,20)
InChIKeyWMECMJFKIMADQA-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid (CID 82362513) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)ccn1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid?
The InChIKey is WMECMJFKIMADQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO2/c1-7-9(12(19)20)4-5-18(7)11-3-2-8(6-10(11)14)13(15,16)17/h2-6H,1H3,(H,19,20).
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid?
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid has a molecular weight of 303.67 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 82362513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).