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

C12H5ClF4N2O2 — CID 62945715

IUPAC2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(F)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C12H5ClF4N2O2/c13-8-3-5(14)1-2-6(8)10-18-4-7(11(20)21)9(19-10)12(15,16)17/h1-4H,(H,20,21)
InChIKeyGNZOGOSVRGEUMV-UHFFFAOYSA-N
MW320.63 g/mol
LogP3.65
Rot. Bonds2

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

2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 62945715) has the molecular formula C12H5ClF4N2O2 and a molecular weight of 320.63 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID62945715
Molecular FormulaC12H5ClF4N2O2
Molecular Weight320.63 g/mol
Exact Mass320.00
IUPAC Name2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(F)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C12H5ClF4N2O2/c13-8-3-5(14)1-2-6(8)10-18-4-7(11(20)21)9(19-10)12(15,16)17/h1-4H,(H,20,21)
InChIKeyGNZOGOSVRGEUMV-UHFFFAOYSA-N
XLogP3.65
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.63
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-5-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 107923913
2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 62388937
2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103199380
ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate
CID 102972448
2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719433
2-bromo-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 91926883
2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 87518431
2-(4-chloro-3-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68620191
2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68620655
2-(2-bromo-5-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid
CID 107923912
6-fluoro-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylic acid
CID 66601585
2-(2,5-difluorophenyl)-4-(methylamino)pyrimidine-5-carboxylic acid
CID 116864976

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 62945715) is 2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccc(F)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is GNZOGOSVRGEUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF4N2O2/c13-8-3-5(14)1-2-6(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-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 320.63 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62945715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).