1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid

C17H17ClF3NO2 — CID 68771499

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)n(Cc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17ClF3NO2/c1-10(2)5-12-7-15(16(23)24)22(9-12)8-11-3-4-14(18)13(6-11)17(19,20)21/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,23,24)
InChIKeyOHWTVXMINRWDSL-UHFFFAOYSA-N
MW359.78 g/mol
LogP5.11
Rot. Bonds5

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid (PubChem CID 68771499) has the molecular formula C17H17ClF3NO2 and a molecular weight of 359.78 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
PubChem CID68771499
Molecular FormulaC17H17ClF3NO2
Molecular Weight359.78 g/mol
Exact Mass359.09
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)n(Cc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17ClF3NO2/c1-10(2)5-12-7-15(16(23)24)22(9-12)8-11-3-4-14(18)13(6-11)17(19,20)21/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,23,24)
InChIKeyOHWTVXMINRWDSL-UHFFFAOYSA-N
XLogP5.11
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.78
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid (CID 68771499) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid is CC(C)Cc1cc(C(=O)O)n(Cc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
The InChIKey is OHWTVXMINRWDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3NO2/c1-10(2)5-12-7-15(16(23)24)22(9-12)8-11-3-4-14(18)13(6-11)17(19,20)21/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,23,24).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid has a molecular weight of 359.78 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 68771499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).