2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid

C12H6BrF3N2O2 — CID 62749197

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C12H6BrF3N2O2/c13-6-1-2-7(8(5-6)12(14,15)16)10-17-4-3-9(18-10)11(19)20/h1-5H,(H,19,20)
InChIKeyANLWUZKLQXBSLM-UHFFFAOYSA-N
MW347.09 g/mol
LogP3.62
Rot. Bonds2

About 2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid

2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 62749197) has the molecular formula C12H6BrF3N2O2 and a molecular weight of 347.09 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
PubChem CID62749197
Molecular FormulaC12H6BrF3N2O2
Molecular Weight347.09 g/mol
Exact Mass345.96
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C12H6BrF3N2O2/c13-6-1-2-7(8(5-6)12(14,15)16)10-17-4-3-9(18-10)11(19)20/h1-5H,(H,19,20)
InChIKeyANLWUZKLQXBSLM-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 2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid (CID 62749197) is 2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccc(Br)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is ANLWUZKLQXBSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3N2O2/c13-6-1-2-7(8(5-6)12(14,15)16)10-17-4-3-9(18-10)11(19)20/h1-5H,(H,19,20).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic 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 2-[4-bromo-2-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 62749197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).