3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one

C14H11ClF3NO2 — CID 3705860

IUPAC3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one
SMILESCN(C)c1cc(-c2cccc(C(F)(F)F)c2)oc(=O)c1Cl
InChIInChI=1S/C14H11ClF3NO2/c1-19(2)10-7-11(21-13(20)12(10)15)8-4-3-5-9(6-8)14(16,17)18/h3-7H,1-2H3
InChIKeyXJGKGAOXXQRCML-UHFFFAOYSA-N
MW317.69 g/mol
LogP4.05
Rot. Bonds2

About 3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one

3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one (PubChem CID 3705860) has the molecular formula C14H11ClF3NO2 and a molecular weight of 317.69 g/mol. Its IUPAC name is 3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one.

Molecular Properties

Compound Name3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one
PubChem CID3705860
Molecular FormulaC14H11ClF3NO2
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one
SMILESCN(C)c1cc(-c2cccc(C(F)(F)F)c2)oc(=O)c1Cl
InChIInChI=1S/C14H11ClF3NO2/c1-19(2)10-7-11(21-13(20)12(10)15)8-4-3-5-9(6-8)14(16,17)18/h3-7H,1-2H3
InChIKeyXJGKGAOXXQRCML-UHFFFAOYSA-N
XLogP4.05
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-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

3-chloro-4-(dimethylamino)-6-(4-fluorophenyl)-2H-pyran-2-one
CID 2805958
3-chloro-6-(4-chlorophenyl)-4-(dimethylamino)-2H-pyran-2-one
CID 2805936
4-[3-chloro-4-(dimethylamino)-2-oxo-2H-pyran-6-yl]benzonitrile
CID 2805953
3-Chloro-4-(dimethylamino)-6-phenylpyran-2-one
CID 330050
4-(Dimethylamino)-6-phenylpyran-2-one
CID 85566269
3-Chloro-6-(2,4-difluorophenyl)-4-(dimethylamino)pyran-2-one
CID 5235867
2H-Pyran-3-carbonitrile, 4-(dimethylamino)-6-(4-fluorophenyl)-2-oxo-
CID 10753659
4-(Dimethylamino)-6-(4-methylphenyl)pyran-2-one
CID 134911927
3-Chloro-6-(3-chloro-2-fluorophenyl)-4-(dimethylamino)pyran-2-one
CID 3642757
3-Chloro-4-(diethylamino)-6-phenylpyran-2-one
CID 330051
3-Chloro-4-(dimethylamino)-5-methyl-6-phenyl-2H-pyran-2-one
CID 333558
3-Chloro-4-(diethylamino)-5-methyl-6-phenyl-2H-pyran-2-one
CID 333559

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one?
The IUPAC name of 3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one (CID 3705860) is 3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one.
What is the SMILES notation for 3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one?
The canonical SMILES for 3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one is CN(C)c1cc(-c2cccc(C(F)(F)F)c2)oc(=O)c1Cl.
What is the InChIKey of 3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one?
The InChIKey is XJGKGAOXXQRCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO2/c1-19(2)10-7-11(21-13(20)12(10)15)8-4-3-5-9(6-8)14(16,17)18/h3-7H,1-2H3.
What are the key properties of 3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one?
3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one has a molecular weight of 317.69 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]pyran-2-one is sourced from PubChem (CID 3705860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).