3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C17H16Cl2F4N2O3 — CID 22131518

IUPAC3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(CC(Cl)C(C)(C)O)c(Cl)cc2F)c1=O
InChIInChI=1S/C17H16Cl2F4N2O3/c1-16(2,28)12(19)5-8-4-11(10(20)6-9(8)18)25-14(26)7-13(17(21,22)23)24(3)15(25)27/h4,6-7,12,28H,5H2,1-3H3
InChIKeyOHQOVXNISOKILV-UHFFFAOYSA-N
MW443.22 g/mol
LogP3.27
Rot. Bonds4

About 3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 22131518) has the molecular formula C17H16Cl2F4N2O3 and a molecular weight of 443.22 g/mol. Its IUPAC name is 3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID22131518
Molecular FormulaC17H16Cl2F4N2O3
Molecular Weight443.22 g/mol
Exact Mass442.05
IUPAC Name3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(CC(Cl)C(C)(C)O)c(Cl)cc2F)c1=O
InChIInChI=1S/C17H16Cl2F4N2O3/c1-16(2,28)12(19)5-8-4-11(10(20)6-9(8)18)25-14(26)7-13(17(21,22)23)24(3)15(25)27/h4,6-7,12,28H,5H2,1-3H3
InChIKeyOHQOVXNISOKILV-UHFFFAOYSA-N
XLogP3.27
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.22
LogP ≤ 53.27
H-Bond Donors ≤ 51
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 3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 22131518) is 3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(CC(Cl)C(C)(C)O)c(Cl)cc2F)c1=O.
What is the InChIKey of 3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is OHQOVXNISOKILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2F4N2O3/c1-16(2,28)12(19)5-8-4-11(10(20)6-9(8)18)25-14(26)7-13(17(21,22)23)24(3)15(25)27/h4,6-7,12,28H,5H2,1-3H3.
What are the key properties of 3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 443.22 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-(2-chloro-3-hydroxy-3-methylbutyl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 22131518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).