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

C12H9BrFNO2 — CID 79113218

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H9BrFNO2/c13-9-6-8(3-4-10(9)14)7-15-5-1-2-11(15)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyIGLWZMAEVWBZKA-UHFFFAOYSA-N
MW298.11 g/mol
LogP3.14
Rot. Bonds3

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

1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 79113218) has the molecular formula C12H9BrFNO2 and a molecular weight of 298.11 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID79113218
Molecular FormulaC12H9BrFNO2
Molecular Weight298.11 g/mol
Exact Mass296.98
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H9BrFNO2/c13-9-6-8(3-4-10(9)14)7-15-5-1-2-11(15)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyIGLWZMAEVWBZKA-UHFFFAOYSA-N
XLogP3.14
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.11
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82902406
1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid
CID 131036390
1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid
CID 154695147
1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane
CID 154695186
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644739
2-[2-[(3-bromo-4-fluorophenyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 104780407
ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422073
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824857
[1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid
CID 145311791
1-[(3-chloro-4-fluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 103038423
1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 102616561

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid (CID 79113218) is 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is IGLWZMAEVWBZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2/c13-9-6-8(3-4-10(9)14)7-15-5-1-2-11(15)12(16)17/h1-6H,7H2,(H,16,17).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 298.11 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79113218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).