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

C12H8BrClFNO2 — CID 114850265

IUPAC5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(Br)n(Cc2ccc(Cl)cc2F)c1
InChIInChI=1S/C12H8BrClFNO2/c13-11-3-8(12(17)18)6-16(11)5-7-1-2-9(14)4-10(7)15/h1-4,6H,5H2,(H,17,18)
InChIKeyYOKNNMKTJDXHFR-UHFFFAOYSA-N
MW332.56 g/mol
LogP3.79
Rot. Bonds3

About 5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid

5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 114850265) has the molecular formula C12H8BrClFNO2 and a molecular weight of 332.56 g/mol. Its IUPAC name is 5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID114850265
Molecular FormulaC12H8BrClFNO2
Molecular Weight332.56 g/mol
Exact Mass330.94
IUPAC Name5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(Br)n(Cc2ccc(Cl)cc2F)c1
InChIInChI=1S/C12H8BrClFNO2/c13-11-3-8(12(17)18)6-16(11)5-7-1-2-9(14)4-10(7)15/h1-4,6H,5H2,(H,17,18)
InChIKeyYOKNNMKTJDXHFR-UHFFFAOYSA-N
XLogP3.79
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 79113388
5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 79113235
5-bromo-1-[(3-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 102856354
1-[(4-chloro-2-fluorophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 114850273
5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid
CID 79231432
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrrole-3-carboxylic acid
CID 58832814
5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 79114822
5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid
CID 82869902
3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 102766222
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 102604440
1-[(2-fluoro-4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 102877143

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid (CID 114850265) is 5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid is O=C(O)c1cc(Br)n(Cc2ccc(Cl)cc2F)c1.
What is the InChIKey of 5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is YOKNNMKTJDXHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFNO2/c13-11-3-8(12(17)18)6-16(11)5-7-1-2-9(14)4-10(7)15/h1-4,6H,5H2,(H,17,18).
What are the key properties of 5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 332.56 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 114850265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).