3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C14H10ClF3N2O3 — CID 19009598

IUPAC3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cccc(C(=O)CCl)c2)c1=O
InChIInChI=1S/C14H10ClF3N2O3/c1-19-11(14(16,17)18)6-12(22)20(13(19)23)9-4-2-3-8(5-9)10(21)7-15/h2-6H,7H2,1H3
InChIKeyOHSOILDOFCMBDK-UHFFFAOYSA-N
MW346.69 g/mol
LogP1.98
Rot. Bonds3

About 3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 19009598) has the molecular formula C14H10ClF3N2O3 and a molecular weight of 346.69 g/mol. Its IUPAC name is 3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID19009598
Molecular FormulaC14H10ClF3N2O3
Molecular Weight346.69 g/mol
Exact Mass346.03
IUPAC Name3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cccc(C(=O)CCl)c2)c1=O
InChIInChI=1S/C14H10ClF3N2O3/c1-19-11(14(16,17)18)6-12(22)20(13(19)23)9-4-2-3-8(5-9)10(21)7-15/h2-6H,7H2,1H3
InChIKeyOHSOILDOFCMBDK-UHFFFAOYSA-N
XLogP1.98
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.69
LogP ≤ 51.98
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 3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 19009598) is 3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2cccc(C(=O)CCl)c2)c1=O.
What is the InChIKey of 3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is OHSOILDOFCMBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O3/c1-19-11(14(16,17)18)6-12(22)20(13(19)23)9-4-2-3-8(5-9)10(21)7-15/h2-6H,7H2,1H3.
What are the key properties of 3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 346.69 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 19009598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).