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

C16H14Cl2F3NO2 — CID 54704189

IUPAC3-(2,4-dichlorophenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCC(C(F)(F)F)CC2)C(O)=C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2F3NO2/c17-9-1-2-10(11(18)7-9)12-13(23)15(22-14(12)24)5-3-8(4-6-15)16(19,20)21/h1-2,7-8,23H,3-6H2,(H,22,24)
InChIKeyDYMBKLPBODVYKQ-UHFFFAOYSA-N
MW380.19 g/mol
LogP4.88
Rot. Bonds1

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

3-(2,4-dichlorophenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 54704189) has the molecular formula C16H14Cl2F3NO2 and a molecular weight of 380.19 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID54704189
Molecular FormulaC16H14Cl2F3NO2
Molecular Weight380.19 g/mol
Exact Mass379.04
IUPAC Name3-(2,4-dichlorophenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCC(C(F)(F)F)CC2)C(O)=C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2F3NO2/c17-9-1-2-10(11(18)7-9)12-13(23)15(22-14(12)24)5-3-8(4-6-15)16(19,20)21/h1-2,7-8,23H,3-6H2,(H,22,24)
InChIKeyDYMBKLPBODVYKQ-UHFFFAOYSA-N
XLogP4.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 54704189) is 3-(2,4-dichlorophenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is O=C1NC2(CCC(C(F)(F)F)CC2)C(O)=C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is DYMBKLPBODVYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F3NO2/c17-9-1-2-10(11(18)7-9)12-13(23)15(22-14(12)24)5-3-8(4-6-15)16(19,20)21/h1-2,7-8,23H,3-6H2,(H,22,24).
What are the key properties of 3-(2,4-dichlorophenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-(2,4-dichlorophenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 380.19 g/mol, XLogP of 4.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54704189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).