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

C18H11ClF4N2O — CID 134565323

IUPAC1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-fluoropyrimidin-4-one
SMILESO=c1nc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2ccccc2)cc1F
InChIInChI=1S/C18H11ClF4N2O/c19-15-12(7-4-8-13(15)18(21,22)23)16-24-17(26)14(20)10-25(16)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyGDYFIMUEOPVVOG-UHFFFAOYSA-N
MW382.74 g/mol
LogP4.77
Rot. Bonds3

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

1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-fluoropyrimidin-4-one (PubChem CID 134565323) has the molecular formula C18H11ClF4N2O and a molecular weight of 382.74 g/mol. Its IUPAC name is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-fluoropyrimidin-4-one
PubChem CID134565323
Molecular FormulaC18H11ClF4N2O
Molecular Weight382.74 g/mol
Exact Mass382.05
IUPAC Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-fluoropyrimidin-4-one
SMILESO=c1nc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2ccccc2)cc1F
InChIInChI=1S/C18H11ClF4N2O/c19-15-12(7-4-8-13(15)18(21,22)23)16-24-17(26)14(20)10-25(16)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyGDYFIMUEOPVVOG-UHFFFAOYSA-N
XLogP4.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.74
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-fluoropyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-fluoropyrimidin-4-one (CID 134565323) is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-fluoropyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-fluoropyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-fluoropyrimidin-4-one is O=c1nc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2ccccc2)cc1F.
What is the InChIKey of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-fluoropyrimidin-4-one?
The InChIKey is GDYFIMUEOPVVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N2O/c19-15-12(7-4-8-13(15)18(21,22)23)16-24-17(26)14(20)10-25(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-fluoropyrimidin-4-one?
1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-fluoropyrimidin-4-one has a molecular weight of 382.74 g/mol, XLogP of 4.77, 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-fluoropyrimidin-4-one is sourced from PubChem (CID 134565323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).