3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one

C17H16Cl2F3NO2 — CID 54704188

IUPAC3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(Cl)cc(Cl)c1C1=C(O)C2(CCC(C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C17H16Cl2F3NO2/c1-8-6-10(18)7-11(19)12(8)13-14(24)16(23-15(13)25)4-2-9(3-5-16)17(20,21)22/h6-7,9,24H,2-5H2,1H3,(H,23,25)
InChIKeyXLHYQBQLTGKADJ-UHFFFAOYSA-N
MW394.22 g/mol
LogP5.19
Rot. Bonds1

About 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one

3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 54704188) has the molecular formula C17H16Cl2F3NO2 and a molecular weight of 394.22 g/mol. Its IUPAC name is 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID54704188
Molecular FormulaC17H16Cl2F3NO2
Molecular Weight394.22 g/mol
Exact Mass393.05
IUPAC Name3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(Cl)cc(Cl)c1C1=C(O)C2(CCC(C(F)(F)F)CC2)NC1=O
InChIInChI=1S/C17H16Cl2F3NO2/c1-8-6-10(18)7-11(19)12(8)13-14(24)16(23-15(13)25)4-2-9(3-5-16)17(20,21)22/h6-7,9,24H,2-5H2,1H3,(H,23,25)
InChIKeyXLHYQBQLTGKADJ-UHFFFAOYSA-N
XLogP5.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.22
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 54704188) is 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is Cc1cc(Cl)cc(Cl)c1C1=C(O)C2(CCC(C(F)(F)F)CC2)NC1=O.
What is the InChIKey of 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is XLHYQBQLTGKADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2F3NO2/c1-8-6-10(18)7-11(19)12(8)13-14(24)16(23-15(13)25)4-2-9(3-5-16)17(20,21)22/h6-7,9,24H,2-5H2,1H3,(H,23,25).
What are the key properties of 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 394.22 g/mol, XLogP of 5.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54704188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).