3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid

C16H13ClF3NO2 — CID 118169804

IUPAC3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(C2CC2)c1C(F)(F)F
InChIInChI=1S/C16H13ClF3NO2/c1-8-12(9-2-4-10(17)5-3-9)13(15(22)23)21(11-6-7-11)14(8)16(18,19)20/h2-5,11H,6-7H2,1H3,(H,22,23)
InChIKeyTWVHEIZILHWNFT-UHFFFAOYSA-N
MW343.73 g/mol
LogP5.17
Rot. Bonds3

About 3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid

3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid (PubChem CID 118169804) has the molecular formula C16H13ClF3NO2 and a molecular weight of 343.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
PubChem CID118169804
Molecular FormulaC16H13ClF3NO2
Molecular Weight343.73 g/mol
Exact Mass343.06
IUPAC Name3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(C2CC2)c1C(F)(F)F
InChIInChI=1S/C16H13ClF3NO2/c1-8-12(9-2-4-10(17)5-3-9)13(15(22)23)21(11-6-7-11)14(8)16(18,19)20/h2-5,11H,6-7H2,1H3,(H,22,23)
InChIKeyTWVHEIZILHWNFT-UHFFFAOYSA-N
XLogP5.17
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.73
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid (CID 118169804) is 3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid is Cc1c(-c2ccc(Cl)cc2)c(C(=O)O)n(C2CC2)c1C(F)(F)F.
What is the InChIKey of 3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The InChIKey is TWVHEIZILHWNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO2/c1-8-12(9-2-4-10(17)5-3-9)13(15(22)23)21(11-6-7-11)14(8)16(18,19)20/h2-5,11H,6-7H2,1H3,(H,22,23).
What are the key properties of 3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid has a molecular weight of 343.73 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-cyclopropyl-4-methyl-5-(trifluoromethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 118169804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).