2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile

C16H12ClF4N3O2 — CID 20665934

IUPAC2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCC(Cl)Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C16H12ClF4N3O2/c1-8(17)3-9-5-12(11(18)4-10(9)7-22)24-14(25)6-13(16(19,20)21)23(2)15(24)26/h4-6,8H,3H2,1-2H3
InChIKeyLXEKPBKNBOLPSE-UHFFFAOYSA-N
MW389.74 g/mol
LogP2.74
Rot. Bonds3

About 2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile

2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (PubChem CID 20665934) has the molecular formula C16H12ClF4N3O2 and a molecular weight of 389.74 g/mol. Its IUPAC name is 2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
PubChem CID20665934
Molecular FormulaC16H12ClF4N3O2
Molecular Weight389.74 g/mol
Exact Mass389.06
IUPAC Name2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
SMILESCC(Cl)Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C16H12ClF4N3O2/c1-8(17)3-9-5-12(11(18)4-10(9)7-22)24-14(25)6-13(16(19,20)21)23(2)15(24)26/h4-6,8H,3H2,1-2H3
InChIKeyLXEKPBKNBOLPSE-UHFFFAOYSA-N
XLogP2.74
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.74
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The IUPAC name of 2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile (CID 20665934) is 2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is CC(Cl)Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
The InChIKey is LXEKPBKNBOLPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N3O2/c1-8(17)3-9-5-12(11(18)4-10(9)7-22)24-14(25)6-13(16(19,20)21)23(2)15(24)26/h4-6,8H,3H2,1-2H3.
What are the key properties of 2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile?
2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile has a molecular weight of 389.74 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropropyl)-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 20665934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).