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

C16H17ClFNO2 — CID 67487817

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)n(Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C16H17ClFNO2/c1-10(2)5-12-7-15(16(20)21)19(9-12)8-11-3-4-13(17)14(18)6-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,20,21)
InChIKeyLLBQZGVZDXIHBJ-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.23
Rot. Bonds5

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

1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid (PubChem CID 67487817) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
PubChem CID67487817
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid
SMILESCC(C)Cc1cc(C(=O)O)n(Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C16H17ClFNO2/c1-10(2)5-12-7-15(16(20)21)19(9-12)8-11-3-4-13(17)14(18)6-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,20,21)
InChIKeyLLBQZGVZDXIHBJ-UHFFFAOYSA-N
XLogP4.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.23
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-fluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid (CID 67487817) is 1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid is CC(C)Cc1cc(C(=O)O)n(Cc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
The InChIKey is LLBQZGVZDXIHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-10(2)5-12-7-15(16(20)21)19(9-12)8-11-3-4-13(17)14(18)6-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,20,21).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid?
1-[(4-chloro-3-fluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid has a molecular weight of 309.77 g/mol, XLogP of 4.23, 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-fluorophenyl)methyl]-4-(2-methylpropyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 67487817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).