4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one

C14H12ClF3N2O — CID 137208688

IUPAC4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccc(Cl)cc2)nc(CCCC(F)(F)F)[nH]1
InChIInChI=1S/C14H12ClF3N2O/c15-10-5-3-9(4-6-10)11-8-13(21)20-12(19-11)2-1-7-14(16,17)18/h3-6,8H,1-2,7H2,(H,19,20,21)
InChIKeySXESCUOLDVHAQL-UHFFFAOYSA-N
MW316.71 g/mol
LogP3.98
Rot. Bonds4

About 4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one

4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one (PubChem CID 137208688) has the molecular formula C14H12ClF3N2O and a molecular weight of 316.71 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
PubChem CID137208688
Molecular FormulaC14H12ClF3N2O
Molecular Weight316.71 g/mol
Exact Mass316.06
IUPAC Name4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccc(Cl)cc2)nc(CCCC(F)(F)F)[nH]1
InChIInChI=1S/C14H12ClF3N2O/c15-10-5-3-9(4-6-10)11-8-13(21)20-12(19-11)2-1-7-14(16,17)18/h3-6,8H,1-2,7H2,(H,19,20,21)
InChIKeySXESCUOLDVHAQL-UHFFFAOYSA-N
XLogP3.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one (CID 137208688) is 4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one is O=c1cc(-c2ccc(Cl)cc2)nc(CCCC(F)(F)F)[nH]1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
The InChIKey is SXESCUOLDVHAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O/c15-10-5-3-9(4-6-10)11-8-13(21)20-12(19-11)2-1-7-14(16,17)18/h3-6,8H,1-2,7H2,(H,19,20,21).
What are the key properties of 4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one?
4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one has a molecular weight of 316.71 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137208688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).