2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C12H5BrF4N2O2 — CID 107923913

IUPAC2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2cc(F)ccc2Br)nc1C(F)(F)F
InChIInChI=1S/C12H5BrF4N2O2/c13-8-2-1-5(14)3-6(8)10-18-4-7(11(20)21)9(19-10)12(15,16)17/h1-4H,(H,20,21)
InChIKeyNSHNHMMPSCKODD-UHFFFAOYSA-N
MW365.08 g/mol
LogP3.76
Rot. Bonds2

About 2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 107923913) has the molecular formula C12H5BrF4N2O2 and a molecular weight of 365.08 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID107923913
Molecular FormulaC12H5BrF4N2O2
Molecular Weight365.08 g/mol
Exact Mass363.95
IUPAC Name2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2cc(F)ccc2Br)nc1C(F)(F)F
InChIInChI=1S/C12H5BrF4N2O2/c13-8-2-1-5(14)3-6(8)10-18-4-7(11(20)21)9(19-10)12(15,16)17/h1-4H,(H,20,21)
InChIKeyNSHNHMMPSCKODD-UHFFFAOYSA-N
XLogP3.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.08
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 62388937
2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 62945715
2-(2-bromo-5-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid
CID 107923912
2-(2-bromo-5-fluorophenyl)-4-cyclopropylpyrimidine-5-carboxylic acid
CID 107923916
2-(2-bromo-5-fluorophenyl)pyrimidine-4-carboxylic acid
CID 107924229
2-bromo-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 91926883
2-(2-bromo-5-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 107923917
2-(2,5-difluorophenyl)-4-(methylamino)pyrimidine-5-carboxylic acid
CID 116864976
ethyl 2-(2-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107923921
2-(2-bromo-5-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxylic acid
CID 107923864
5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
CID 106512106
2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719433

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 107923913) is 2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2cc(F)ccc2Br)nc1C(F)(F)F.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is NSHNHMMPSCKODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrF4N2O2/c13-8-2-1-5(14)3-6(8)10-18-4-7(11(20)21)9(19-10)12(15,16)17/h1-4H,(H,20,21).
What are the key properties of 2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 365.08 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 107923913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).