5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one

C12H3ClF8N2O — CID 151815045

IUPAC5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1c(Cl)c(C(F)(F)F)ncn1-c1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C12H3ClF8N2O/c13-7-9(12(19,20)21)22-3-23(10(7)24)8-5(14)1-4(2-6(8)15)11(16,17)18/h1-3H
InChIKeySBKJZRWCTMHXIK-UHFFFAOYSA-N
MW378.61 g/mol
LogP4.20
Rot. Bonds1

About 5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one

5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 151815045) has the molecular formula C12H3ClF8N2O and a molecular weight of 378.61 g/mol. Its IUPAC name is 5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID151815045
Molecular FormulaC12H3ClF8N2O
Molecular Weight378.61 g/mol
Exact Mass377.98
IUPAC Name5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1c(Cl)c(C(F)(F)F)ncn1-c1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C12H3ClF8N2O/c13-7-9(12(19,20)21)22-3-23(10(7)24)8-5(14)1-4(2-6(8)15)11(16,17)18/h1-3H
InChIKeySBKJZRWCTMHXIK-UHFFFAOYSA-N
XLogP4.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 152574784
3-fluoro-2-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 19819655
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 19778414
3-[3,5-bis(trifluoromethyl)phenyl]quinazolin-4-one
CID 3116934
1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene
CID 157268578
3-(4-chlorophenyl)-5,6-difluoro-7-(trifluoromethyl)quinazolin-4-one
CID 141291009
1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole
CID 141380449
3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)-5-(trifluoromethyl)pyridine
CID 133090076
2-chloro-1-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)benzene
CID 171009202
4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 14402643
3-[2,6-dibromo-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
CID 150532651
7-fluoro-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 121004988

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 151815045) is 5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1c(Cl)c(C(F)(F)F)ncn1-c1c(F)cc(C(F)(F)F)cc1F.
What is the InChIKey of 5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is SBKJZRWCTMHXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3ClF8N2O/c13-7-9(12(19,20)21)22-3-23(10(7)24)8-5(14)1-4(2-6(8)15)11(16,17)18/h1-3H.
What are the key properties of 5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one?
5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 378.61 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 151815045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).