2,4-difluoro-5-pyrrol-1-ylbenzoic acid

C11H7F2NO2 — CID 60828835

IUPAC2,4-difluoro-5-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cc(-n2cccc2)c(F)cc1F
InChIInChI=1S/C11H7F2NO2/c12-8-6-9(13)10(5-7(8)11(15)16)14-3-1-2-4-14/h1-6H,(H,15,16)
InChIKeyCACPDOKHDWNZQD-UHFFFAOYSA-N
MW223.18 g/mol
LogP2.45
Rot. Bonds2

About 2,4-difluoro-5-pyrrol-1-ylbenzoic acid

2,4-difluoro-5-pyrrol-1-ylbenzoic acid (PubChem CID 60828835) has the molecular formula C11H7F2NO2 and a molecular weight of 223.18 g/mol. Its IUPAC name is 2,4-difluoro-5-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-pyrrol-1-ylbenzoic acid
PubChem CID60828835
Molecular FormulaC11H7F2NO2
Molecular Weight223.18 g/mol
Exact Mass223.04
IUPAC Name2,4-difluoro-5-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cc(-n2cccc2)c(F)cc1F
InChIInChI=1S/C11H7F2NO2/c12-8-6-9(13)10(5-7(8)11(15)16)14-3-1-2-4-14/h1-6H,(H,15,16)
InChIKeyCACPDOKHDWNZQD-UHFFFAOYSA-N
XLogP2.45
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Acetic acid, (p-(1-pyrrolyl)phenyl)-
CID 30923
3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 213329
2-chloro-5-(1H-pyrrol-1-yl)benzoic acid
CID 771122
2-(1H-pyrrol-1-yl)benzoic acid
CID 728521
4-(2,5-Dimethyl-Pyrrol-1-Ylmethyl)-Benzoic Acid
CID 659752
2-Hydroxy-5-(1H-pyrrol-1-yl)benzoic acid
CID 853752
4-(1H-Pyrrol-1-yl)benzoic acid
CID 2737256
3-[(Pyridin-3-ylmethyl)-amino]-benzoic acid
CID 935607
3-(2-Methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213330
1-Methyl-1H-indole-6-carboxylic acid
CID 19819261
1-((2-fluorophenyl)methyl)-1H-pyrrole-2-carboxylic acid
CID 3245457
Indolizine-2-carboxylic acid
CID 595143

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-pyrrol-1-ylbenzoic acid?
The IUPAC name of 2,4-difluoro-5-pyrrol-1-ylbenzoic acid (CID 60828835) is 2,4-difluoro-5-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 2,4-difluoro-5-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 2,4-difluoro-5-pyrrol-1-ylbenzoic acid is O=C(O)c1cc(-n2cccc2)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-pyrrol-1-ylbenzoic acid?
The InChIKey is CACPDOKHDWNZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO2/c12-8-6-9(13)10(5-7(8)11(15)16)14-3-1-2-4-14/h1-6H,(H,15,16).
What are the key properties of 2,4-difluoro-5-pyrrol-1-ylbenzoic acid?
2,4-difluoro-5-pyrrol-1-ylbenzoic acid has a molecular weight of 223.18 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 60828835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).