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

C13H8ClF4NO2 — CID 107882518

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(Cl)c(F)c2)cc1C(F)(F)F
InChIInChI=1S/C13H8ClF4NO2/c14-10-2-1-7(3-11(10)15)4-19-5-8(12(20)21)9(6-19)13(16,17)18/h1-3,5-6H,4H2,(H,20,21)
InChIKeyYTUFQGACIHJCMF-UHFFFAOYSA-N
MW321.66 g/mol
LogP4.05
Rot. Bonds3

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

1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid (PubChem CID 107882518) has the molecular formula C13H8ClF4NO2 and a molecular weight of 321.66 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
PubChem CID107882518
Molecular FormulaC13H8ClF4NO2
Molecular Weight321.66 g/mol
Exact Mass321.02
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(Cl)c(F)c2)cc1C(F)(F)F
InChIInChI=1S/C13H8ClF4NO2/c14-10-2-1-7(3-11(10)15)4-19-5-8(12(20)21)9(6-19)13(16,17)18/h1-3,5-6H,4H2,(H,20,21)
InChIKeyYTUFQGACIHJCMF-UHFFFAOYSA-N
XLogP4.05
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.66
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114012415
1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 63655873
4-chloro-3-fluorobenzoic acid
CID 2736536
1-(4-chloro-3-fluorophenyl)-3,3-difluorobutan-2-one
CID 130985316
6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid
CID 145438433
1-[(4-chloro-3-fluorophenyl)methyl]piperidine-2-carboxamide
CID 75514745
2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065469
1-[(4-chloro-3-fluorophenyl)methyl]imidazole-4-sulfonyl chloride
CID 107885615
N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 107883316
1-(2-methylpentyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 62265020
4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid
CID 107885639
1-pent-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 104808341

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid (CID 107882518) is 1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(Cl)c(F)c2)cc1C(F)(F)F.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
The InChIKey is YTUFQGACIHJCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4NO2/c14-10-2-1-7(3-11(10)15)4-19-5-8(12(20)21)9(6-19)13(16,17)18/h1-3,5-6H,4H2,(H,20,21).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid?
1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid has a molecular weight of 321.66 g/mol, XLogP of 4.05, 3 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-(trifluoromethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 107882518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).