3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione

C17H15BrClF3O3 — CID 91051989

IUPAC3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione
SMILESCc1cc(Br)cc(Cl)c1C1C(=O)OC2(CCC(C(F)(F)F)CC2)C1=O
InChIInChI=1S/C17H15BrClF3O3/c1-8-6-10(18)7-11(19)12(8)13-14(23)16(25-15(13)24)4-2-9(3-5-16)17(20,21)22/h6-7,9,13H,2-5H2,1H3
InChIKeyVBJHVHXDKKBLAK-UHFFFAOYSA-N
MW439.66 g/mol
LogP5.11
Rot. Bonds1

About 3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione

3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione (PubChem CID 91051989) has the molecular formula C17H15BrClF3O3 and a molecular weight of 439.66 g/mol. Its IUPAC name is 3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione
PubChem CID91051989
Molecular FormulaC17H15BrClF3O3
Molecular Weight439.66 g/mol
Exact Mass437.98
IUPAC Name3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione
SMILESCc1cc(Br)cc(Cl)c1C1C(=O)OC2(CCC(C(F)(F)F)CC2)C1=O
InChIInChI=1S/C17H15BrClF3O3/c1-8-6-10(18)7-11(19)12(8)13-14(23)16(25-15(13)24)4-2-9(3-5-16)17(20,21)22/h6-7,9,13H,2-5H2,1H3
InChIKeyVBJHVHXDKKBLAK-UHFFFAOYSA-N
XLogP5.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.66
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6,8,9,12-tetramethyl-2,11,13-trioxatetracyclo[12.2.2.11,4.05,10]nonadeca-5,7,9-triene-3,19-dione
CID 141235989
3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione
CID 91143295
3-(3-bromo-2,6-dimethoxy-4-methylphenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione
CID 123318438
3-(3,4-dichlorophenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione
CID 91417294
8-methoxy-3-(2,4,5-trimethylphenyl)-1-oxa-8-azaspiro[4.5]decane-2,4-dione
CID 68774668
3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione
CID 91026722
3-(2-chloro-4,6-dimethylphenyl)-7-methyl-8-oxa-1-azaspiro[4.5]decane-2,4-dione
CID 91132647
3-(2-chlorophenyl)-1-oxaspiro[4.5]decane-2,4-dione
CID 54310651
3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-1,8-diazaspiro[4.5]decane-2,4-dione
CID 58031200
3-(2,4-dichloro-6-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 54704188
3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione
CID 90903586
3-(5-bromo-3-fluoro-2-methylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 67375615

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione (CID 91051989) is 3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione is Cc1cc(Br)cc(Cl)c1C1C(=O)OC2(CCC(C(F)(F)F)CC2)C1=O.
What is the InChIKey of 3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione?
The InChIKey is VBJHVHXDKKBLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClF3O3/c1-8-6-10(18)7-11(19)12(8)13-14(23)16(25-15(13)24)4-2-9(3-5-16)17(20,21)22/h6-7,9,13H,2-5H2,1H3.
What are the key properties of 3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione?
3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione has a molecular weight of 439.66 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 91051989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).