1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one

C19H11ClF6N2O — CID 134565326

IUPAC1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1nc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C19H11ClF6N2O/c20-15-12(7-4-8-13(15)18(21,22)23)16-27-17(29)14(19(24,25)26)10-28(16)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyFEZOZUATYKWIRT-UHFFFAOYSA-N
MW432.75 g/mol
LogP5.65
Rot. Bonds3

About 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one

1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one (PubChem CID 134565326) has the molecular formula C19H11ClF6N2O and a molecular weight of 432.75 g/mol. Its IUPAC name is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one
PubChem CID134565326
Molecular FormulaC19H11ClF6N2O
Molecular Weight432.75 g/mol
Exact Mass432.05
IUPAC Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1nc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C19H11ClF6N2O/c20-15-12(7-4-8-13(15)18(21,22)23)16-27-17(29)14(19(24,25)26)10-28(16)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyFEZOZUATYKWIRT-UHFFFAOYSA-N
XLogP5.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.75
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565200
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-hydroxypyrimidin-4-one
CID 134565208
tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate
CID 134565212
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one
CID 134565214
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide
CID 134565215
5-Amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 134565218
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile
CID 134565219
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134565295
5-Bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134565298
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565299
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565300
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565301

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one (CID 134565326) is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one is O=c1nc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is FEZOZUATYKWIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF6N2O/c20-15-12(7-4-8-13(15)18(21,22)23)16-27-17(29)14(19(24,25)26)10-28(16)9-11-5-2-1-3-6-11/h1-8,10H,9H2.
What are the key properties of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one?
1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 432.75 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 134565326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).