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

C18H19ClF3NO2 — CID 54704193

IUPAC3-(2-chloro-4,6-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(O)C3(CCC(C(F)(F)F)CC3)NC2=O)c(Cl)c1
InChIInChI=1S/C18H19ClF3NO2/c1-9-7-10(2)13(12(19)8-9)14-15(24)17(23-16(14)25)5-3-11(4-6-17)18(20,21)22/h7-8,11,24H,3-6H2,1-2H3,(H,23,25)
InChIKeyJMUABWVWESORPD-UHFFFAOYSA-N
MW373.80 g/mol
LogP4.85
Rot. Bonds1

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

3-(2-chloro-4,6-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 54704193) has the molecular formula C18H19ClF3NO2 and a molecular weight of 373.80 g/mol. Its IUPAC name is 3-(2-chloro-4,6-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2-chloro-4,6-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID54704193
Molecular FormulaC18H19ClF3NO2
Molecular Weight373.80 g/mol
Exact Mass373.11
IUPAC Name3-(2-chloro-4,6-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(O)C3(CCC(C(F)(F)F)CC3)NC2=O)c(Cl)c1
InChIInChI=1S/C18H19ClF3NO2/c1-9-7-10(2)13(12(19)8-9)14-15(24)17(23-16(14)25)5-3-11(4-6-17)18(20,21)22/h7-8,11,24H,3-6H2,1-2H3,(H,23,25)
InChIKeyJMUABWVWESORPD-UHFFFAOYSA-N
XLogP4.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,6-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2-chloro-4,6-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 54704193) is 3-(2-chloro-4,6-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2-chloro-4,6-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2-chloro-4,6-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is Cc1cc(C)c(C2=C(O)C3(CCC(C(F)(F)F)CC3)NC2=O)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4,6-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is JMUABWVWESORPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3NO2/c1-9-7-10(2)13(12(19)8-9)14-15(24)17(23-16(14)25)5-3-11(4-6-17)18(20,21)22/h7-8,11,24H,3-6H2,1-2H3,(H,23,25).
What are the key properties of 3-(2-chloro-4,6-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-(2-chloro-4,6-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 373.80 g/mol, XLogP of 4.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,6-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54704193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).