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

C13H8ClF3N2O3 — CID 19009607

IUPAC3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=C(CCl)c1cccc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c1
InChIInChI=1S/C13H8ClF3N2O3/c14-6-9(20)7-2-1-3-8(4-7)19-11(21)5-10(13(15,16)17)18-12(19)22/h1-5H,6H2,(H,18,22)
InChIKeyDAGWLSDQQPONAR-UHFFFAOYSA-N
MW332.67 g/mol
LogP1.97
Rot. Bonds3

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

3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 19009607) has the molecular formula C13H8ClF3N2O3 and a molecular weight of 332.67 g/mol. Its IUPAC name is 3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID19009607
Molecular FormulaC13H8ClF3N2O3
Molecular Weight332.67 g/mol
Exact Mass332.02
IUPAC Name3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=C(CCl)c1cccc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c1
InChIInChI=1S/C13H8ClF3N2O3/c14-6-9(20)7-2-1-3-8(4-7)19-11(21)5-10(13(15,16)17)18-12(19)22/h1-5H,6H2,(H,18,22)
InChIKeyDAGWLSDQQPONAR-UHFFFAOYSA-N
XLogP1.97
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 19009607) is 3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=C(CCl)c1cccc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c1.
What is the InChIKey of 3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is DAGWLSDQQPONAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O3/c14-6-9(20)7-2-1-3-8(4-7)19-11(21)5-10(13(15,16)17)18-12(19)22/h1-5H,6H2,(H,18,22).
What are the key properties of 3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 332.67 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 19009607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).