2-(2-chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile

C17H14ClF4N3O2 — CID 20665933

IUPAC2-(2-chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(CC(C)Cl)c(C#N)cc2F)c1=O
InChIInChI=1S/C17H14ClF4N3O2/c1-8(18)4-10-6-13(12(19)5-11(10)7-23)25-15(26)9(2)14(17(20,21)22)24(3)16(25)27/h5-6,8H,4H2,1-3H3
InChIKeyIHRFUTSNAFDQGS-UHFFFAOYSA-N
MW403.76 g/mol
LogP3.04
Rot. Bonds3

About 2-(2-chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile

2-(2-chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile (PubChem CID 20665933) has the molecular formula C17H14ClF4N3O2 and a molecular weight of 403.76 g/mol. Its IUPAC name is 2-(2-chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2-chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile
PubChem CID20665933
Molecular FormulaC17H14ClF4N3O2
Molecular Weight403.76 g/mol
Exact Mass403.07
IUPAC Name2-(2-chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile
SMILESCc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(CC(C)Cl)c(C#N)cc2F)c1=O
InChIInChI=1S/C17H14ClF4N3O2/c1-8(18)4-10-6-13(12(19)5-11(10)7-23)25-15(26)9(2)14(17(20,21)22)24(3)16(25)27/h5-6,8H,4H2,1-3H3
InChIKeyIHRFUTSNAFDQGS-UHFFFAOYSA-N
XLogP3.04
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.76
LogP ≤ 53.04
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)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-(2-chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile (CID 20665933) is 2-(2-chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-(2-chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-(2-chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile is Cc1c(C(F)(F)F)n(C)c(=O)n(-c2cc(CC(C)Cl)c(C#N)cc2F)c1=O.
What is the InChIKey of 2-(2-chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile?
The InChIKey is IHRFUTSNAFDQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF4N3O2/c1-8(18)4-10-6-13(12(19)5-11(10)7-23)25-15(26)9(2)14(17(20,21)22)24(3)16(25)27/h5-6,8H,4H2,1-3H3.
What are the key properties of 2-(2-chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile?
2-(2-chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile has a molecular weight of 403.76 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropropyl)-4-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 20665933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).