4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one

C12H7ClF4N2O — CID 136852892

IUPAC4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)C(F)(F)Cl)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C12H7ClF4N2O/c13-12(16,17)11(14,15)8-6-9(20)19-10(18-8)7-4-2-1-3-5-7/h1-6H,(H,18,19,20)
InChIKeyIILQZFSXCYOMGK-UHFFFAOYSA-N
MW306.65 g/mol
LogP3.36
Rot. Bonds3

About 4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one

4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one (PubChem CID 136852892) has the molecular formula C12H7ClF4N2O and a molecular weight of 306.65 g/mol. Its IUPAC name is 4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one
PubChem CID136852892
Molecular FormulaC12H7ClF4N2O
Molecular Weight306.65 g/mol
Exact Mass306.02
IUPAC Name4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)C(F)(F)Cl)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C12H7ClF4N2O/c13-12(16,17)11(14,15)8-6-9(20)19-10(18-8)7-4-2-1-3-5-7/h1-6H,(H,18,19,20)
InChIKeyIILQZFSXCYOMGK-UHFFFAOYSA-N
XLogP3.36
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.65
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Methyl-2-phenylpyrimidin-4-ol
CID 135448999
2-(4-Chlorophenyl)-6-methyl-4-pyrimidinol
CID 135473093
6-Methyl-2-(4-(trifluoromethyl)phenyl)pyrimidin-4-ol
CID 135435537
6-Methyl-2-(3-methylphenyl)pyrimidin-4-ol
CID 135472983
4-Hydroxy-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 135410007
2-Ethyl-6-phenyl-4(3H)-pyrimidinone
CID 135473407
6-(Nonafluorobutyl)-2-phenylpyrimidin-4(3H)-one
CID 135446520
2-(4-(Trifluoromethyl)phenyl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135741330
2-(4-Methylphenyl)-6-(trifluoromethyl)-4-pyrimidinol
CID 135406355
5-Chloro-2,6-diphenyl-4-pyrimidinol
CID 135494913
2-(4-Fluorophenyl)-6-methylpyrimidin-4(1H)-one
CID 135629608
2-(3-Fluorophenyl)pyrimidin-4-ol
CID 579058

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one (CID 136852892) is 4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one is O=c1cc(C(F)(F)C(F)(F)Cl)nc(-c2ccccc2)[nH]1.
What is the InChIKey of 4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is IILQZFSXCYOMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF4N2O/c13-12(16,17)11(14,15)8-6-9(20)19-10(18-8)7-4-2-1-3-5-7/h1-6H,(H,18,19,20).
What are the key properties of 4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one?
4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 306.65 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-1,1,2,2-tetrafluoroethyl)-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136852892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).