5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one

C14H11Cl2F3O2 — CID 175939479

IUPAC5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one
SMILESCC1C(=O)CC(C(F)(F)F)=CC1c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C14H11Cl2F3O2/c1-6-9(4-8(5-12(6)20)14(17,18)19)7-2-10(15)13(21)11(16)3-7/h2-4,6,9,21H,5H2,1H3
InChIKeyRLSXYFJJGYNGGA-UHFFFAOYSA-N
MW339.14 g/mol
LogP4.88
Rot. Bonds1

About 5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one

5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one (PubChem CID 175939479) has the molecular formula C14H11Cl2F3O2 and a molecular weight of 339.14 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one
PubChem CID175939479
Molecular FormulaC14H11Cl2F3O2
Molecular Weight339.14 g/mol
Exact Mass338.01
IUPAC Name5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one
SMILESCC1C(=O)CC(C(F)(F)F)=CC1c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C14H11Cl2F3O2/c1-6-9(4-8(5-12(6)20)14(17,18)19)7-2-10(15)13(21)11(16)3-7/h2-4,6,9,21H,5H2,1H3
InChIKeyRLSXYFJJGYNGGA-UHFFFAOYSA-N
XLogP4.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one?
The IUPAC name of 5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one (CID 175939479) is 5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one.
What is the SMILES notation for 5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one?
The canonical SMILES for 5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one is CC1C(=O)CC(C(F)(F)F)=CC1c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one?
The InChIKey is RLSXYFJJGYNGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3O2/c1-6-9(4-8(5-12(6)20)14(17,18)19)7-2-10(15)13(21)11(16)3-7/h2-4,6,9,21H,5H2,1H3.
What are the key properties of 5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one?
5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one has a molecular weight of 339.14 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloro-4-hydroxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one is sourced from PubChem (CID 175939479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).