3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid

C12H6BrF3N2O2 — CID 166326264

IUPAC3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc(C(F)(F)F)nc2)c(Br)c1
InChIInChI=1S/C12H6BrF3N2O2/c13-9-3-6(10(19)20)1-2-8(9)7-4-17-11(18-5-7)12(14,15)16/h1-5H,(H,19,20)
InChIKeyHEGSXJZMNKNASQ-UHFFFAOYSA-N
MW347.09 g/mol
LogP3.62
Rot. Bonds2

About 3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid

3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid (PubChem CID 166326264) has the molecular formula C12H6BrF3N2O2 and a molecular weight of 347.09 g/mol. Its IUPAC name is 3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid
PubChem CID166326264
Molecular FormulaC12H6BrF3N2O2
Molecular Weight347.09 g/mol
Exact Mass345.96
IUPAC Name3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc(C(F)(F)F)nc2)c(Br)c1
InChIInChI=1S/C12H6BrF3N2O2/c13-9-3-6(10(19)20)1-2-8(9)7-4-17-11(18-5-7)12(14,15)16/h1-5H,(H,19,20)
InChIKeyHEGSXJZMNKNASQ-UHFFFAOYSA-N
XLogP3.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.09
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid?
The IUPAC name of 3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid (CID 166326264) is 3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid is O=C(O)c1ccc(-c2cnc(C(F)(F)F)nc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid?
The InChIKey is HEGSXJZMNKNASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3N2O2/c13-9-3-6(10(19)20)1-2-8(9)7-4-17-11(18-5-7)12(14,15)16/h1-5H,(H,19,20).
What are the key properties of 3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid?
3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid has a molecular weight of 347.09 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 166326264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).