2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one

C16H16BrF3O4 — CID 58061246

IUPAC2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one
SMILESCC1(C)OC(C)(C)C2(OC2c2cc(Br)ccc2OC(F)(F)F)C1=O
InChIInChI=1S/C16H16BrF3O4/c1-13(2)12(21)15(14(3,4)24-13)11(23-15)9-7-8(17)5-6-10(9)22-16(18,19)20/h5-7,11H,1-4H3
InChIKeyMMLWMVBMNVMPNC-UHFFFAOYSA-N
MW409.20 g/mol
LogP4.31
Rot. Bonds2

About 2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one

2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one (PubChem CID 58061246) has the molecular formula C16H16BrF3O4 and a molecular weight of 409.20 g/mol. Its IUPAC name is 2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one.

Molecular Properties

Compound Name2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one
PubChem CID58061246
Molecular FormulaC16H16BrF3O4
Molecular Weight409.20 g/mol
Exact Mass408.02
IUPAC Name2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one
SMILESCC1(C)OC(C)(C)C2(OC2c2cc(Br)ccc2OC(F)(F)F)C1=O
InChIInChI=1S/C16H16BrF3O4/c1-13(2)12(21)15(14(3,4)24-13)11(23-15)9-7-8(17)5-6-10(9)22-16(18,19)20/h5-7,11H,1-4H3
InChIKeyMMLWMVBMNVMPNC-UHFFFAOYSA-N
XLogP4.31
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.20
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one?
The IUPAC name of 2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one (CID 58061246) is 2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one.
What is the SMILES notation for 2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one?
The canonical SMILES for 2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one is CC1(C)OC(C)(C)C2(OC2c2cc(Br)ccc2OC(F)(F)F)C1=O.
What is the InChIKey of 2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one?
The InChIKey is MMLWMVBMNVMPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3O4/c1-13(2)12(21)15(14(3,4)24-13)11(23-15)9-7-8(17)5-6-10(9)22-16(18,19)20/h5-7,11H,1-4H3.
What are the key properties of 2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one?
2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one has a molecular weight of 409.20 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(trifluoromethoxy)phenyl]-5,5,7,7-tetramethyl-1,6-dioxaspiro[2.4]heptan-4-one is sourced from PubChem (CID 58061246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).