4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid

C11H6BrF3N2O2 — CID 66854098

IUPAC4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1-c1ncccc1C(F)(F)F
InChIInChI=1S/C11H6BrF3N2O2/c12-6-4-8(10(18)19)17(5-6)9-7(11(13,14)15)2-1-3-16-9/h1-5H,(H,18,19)
InChIKeyXANFWHVAALNZQV-UHFFFAOYSA-N
MW335.08 g/mol
LogP3.35
Rot. Bonds2

About 4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid

4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid (PubChem CID 66854098) has the molecular formula C11H6BrF3N2O2 and a molecular weight of 335.08 g/mol. Its IUPAC name is 4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid
PubChem CID66854098
Molecular FormulaC11H6BrF3N2O2
Molecular Weight335.08 g/mol
Exact Mass333.96
IUPAC Name4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1-c1ncccc1C(F)(F)F
InChIInChI=1S/C11H6BrF3N2O2/c12-6-4-8(10(18)19)17(5-6)9-7(11(13,14)15)2-1-3-16-9/h1-5H,(H,18,19)
InChIKeyXANFWHVAALNZQV-UHFFFAOYSA-N
XLogP3.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.08
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-Dimethylpyrrol-1-yl)pyridine-3-carboxylic acid
CID 63653569
2-(1H-pyrrol-1-yl)pyridine-3-carboxylic acid
CID 63653570
6-(1H-pyrrol-1-yl)pyridine-2-carboxylic acid
CID 63650619
5-bromo-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 132312634
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxylic acid
CID 3531599
1-(5-bromopyridin-2-yl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 43114315
3-(Trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]-1h-pyrazole-5-carboxylic acid
CID 22250326
1-[3-Methyl-5-(trifluoromethyl)pyridin-2-yl]pyrrole-2-carboxylic acid
CID 69084029
Methyl 1-[3-methyl-5-(trifluoromethyl)pyridin-2-yl]pyrrole-2-carboxylate
CID 69084325
4-Bromo-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrole-2-carboxylic acid
CID 69084343
1-[3-Chloro-6-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid
CID 69084510
1-[3-Chloro-4-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid
CID 69086442

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid (CID 66854098) is 4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid is O=C(O)c1cc(Br)cn1-c1ncccc1C(F)(F)F.
What is the InChIKey of 4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid?
The InChIKey is XANFWHVAALNZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2O2/c12-6-4-8(10(18)19)17(5-6)9-7(11(13,14)15)2-1-3-16-9/h1-5H,(H,18,19).
What are the key properties of 4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid?
4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid has a molecular weight of 335.08 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 66854098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).