3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one

C12H6ClF5N2O2 — CID 173395463

IUPAC3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one
SMILESCOc1nc(C(F)(F)F)c(F)c(=O)n1-c1ccc(Cl)cc1F
InChIInChI=1S/C12H6ClF5N2O2/c1-22-11-19-9(12(16,17)18)8(15)10(21)20(11)7-3-2-5(13)4-6(7)14/h2-4H,1H3
InChIKeyMBNYUSWAQXWLCD-UHFFFAOYSA-N
MW340.64 g/mol
LogP3.19
Rot. Bonds2

About 3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one

3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 173395463) has the molecular formula C12H6ClF5N2O2 and a molecular weight of 340.64 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID173395463
Molecular FormulaC12H6ClF5N2O2
Molecular Weight340.64 g/mol
Exact Mass340.00
IUPAC Name3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one
SMILESCOc1nc(C(F)(F)F)c(F)c(=O)n1-c1ccc(Cl)cc1F
InChIInChI=1S/C12H6ClF5N2O2/c1-22-11-19-9(12(16,17)18)8(15)10(21)20(11)7-3-2-5(13)4-6(7)14/h2-4H,1H3
InChIKeyMBNYUSWAQXWLCD-UHFFFAOYSA-N
XLogP3.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.64
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid
CID 23042380
3-(4-chloro-2-fluorophenyl)-1-methyl-5,6-bis(trifluoromethyl)pyrimidine-2,4-dione
CID 155587229
propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270725
10-(4-chloro-2-fluorophenyl)-3-methylbenzo[g]pteridine-2,4-dione
CID 14860363
ethyl 1-(4-chloro-2-fluorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 175617163
1-(4-chloro-2-fluorophenyl)-5-methylbenzimidazol-2-amine
CID 61472339
1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one
CID 69438991
3-chloro-4-(4-chloro-2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole
CID 63389450
3-(5-chloro-2-methoxyphenyl)-2-[(Z)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 20966914
1-(4-chloro-2-fluorophenyl)-6-methylpiperazine-2,5-dione
CID 64965226
1-(4-chloro-2-fluorophenyl)-7-methylbenzimidazol-2-amine
CID 115552345
9-(4-chloro-2-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62712334

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one (CID 173395463) is 3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one is COc1nc(C(F)(F)F)c(F)c(=O)n1-c1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is MBNYUSWAQXWLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF5N2O2/c1-22-11-19-9(12(16,17)18)8(15)10(21)20(11)7-3-2-5(13)4-6(7)14/h2-4H,1H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one?
3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 340.64 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-5-fluoro-2-methoxy-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 173395463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).