4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid

C11H5BrF3NO2 — CID 114605133

IUPAC4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1-c1cc(F)c(F)cc1F
InChIInChI=1S/C11H5BrF3NO2/c12-5-1-10(11(17)18)16(4-5)9-3-7(14)6(13)2-8(9)15/h1-4H,(H,17,18)
InChIKeyMMHYZEFZBWUNJR-UHFFFAOYSA-N
MW320.06 g/mol
LogP3.36
Rot. Bonds2

About 4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid

4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid (PubChem CID 114605133) has the molecular formula C11H5BrF3NO2 and a molecular weight of 320.06 g/mol. Its IUPAC name is 4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid
PubChem CID114605133
Molecular FormulaC11H5BrF3NO2
Molecular Weight320.06 g/mol
Exact Mass318.95
IUPAC Name4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1-c1cc(F)c(F)cc1F
InChIInChI=1S/C11H5BrF3NO2/c12-5-1-10(11(17)18)16(4-5)9-3-7(14)6(13)2-8(9)15/h1-4H,(H,17,18)
InChIKeyMMHYZEFZBWUNJR-UHFFFAOYSA-N
XLogP3.36
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.06
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid
CID 114606034
4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid
CID 114604278
4-bromo-1-(2-bromo-4-fluorophenyl)pyrrole-2-carboxylic acid
CID 114603698
4-bromo-1-(2-bromo-5-chlorophenyl)pyrrole-2-carboxylic acid
CID 114606205
4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid
CID 114603125
4-bromo-1-(4-bromo-2,3-dichlorophenyl)pyrrole-2-carboxylic acid
CID 107792709
4-bromo-1-(2-phenylphenyl)pyrrole-2-carboxylic acid
CID 114603850
4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid
CID 102806949
4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid
CID 107607535
4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid
CID 114603624
4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid
CID 114603939
4-bromo-1-(2,6-dichlorophenyl)pyrrole-2-carboxylic acid
CID 66854327

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid (CID 114605133) is 4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid is O=C(O)c1cc(Br)cn1-c1cc(F)c(F)cc1F.
What is the InChIKey of 4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid?
The InChIKey is MMHYZEFZBWUNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3NO2/c12-5-1-10(11(17)18)16(4-5)9-3-7(14)6(13)2-8(9)15/h1-4H,(H,17,18).
What are the key properties of 4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid?
4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid has a molecular weight of 320.06 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).