1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene

C11H8Br3F3O2 — CID 18725412

IUPAC1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene
SMILESCOc1c(Br)cc(OCC=C(Br)Br)cc1C(F)(F)F
InChIInChI=1S/C11H8Br3F3O2/c1-18-10-7(11(15,16)17)4-6(5-8(10)12)19-3-2-9(13)14/h2,4-5H,3H2,1H3
InChIKeyLGGYSUWNRKQGCY-UHFFFAOYSA-N
MW468.89 g/mol
LogP5.49
Rot. Bonds4

About 1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene

1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene (PubChem CID 18725412) has the molecular formula C11H8Br3F3O2 and a molecular weight of 468.89 g/mol. Its IUPAC name is 1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene
PubChem CID18725412
Molecular FormulaC11H8Br3F3O2
Molecular Weight468.89 g/mol
Exact Mass465.80
IUPAC Name1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene
SMILESCOc1c(Br)cc(OCC=C(Br)Br)cc1C(F)(F)F
InChIInChI=1S/C11H8Br3F3O2/c1-18-10-7(11(15,16)17)4-6(5-8(10)12)19-3-2-9(13)14/h2,4-5H,3H2,1H3
InChIKeyLGGYSUWNRKQGCY-UHFFFAOYSA-N
XLogP5.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.89
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene (CID 18725412) is 1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene is COc1c(Br)cc(OCC=C(Br)Br)cc1C(F)(F)F.
What is the InChIKey of 1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene?
The InChIKey is LGGYSUWNRKQGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br3F3O2/c1-18-10-7(11(15,16)17)4-6(5-8(10)12)19-3-2-9(13)14/h2,4-5H,3H2,1H3.
What are the key properties of 1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene?
1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene has a molecular weight of 468.89 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(3,3-dibromoprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene is sourced from PubChem (CID 18725412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).