1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene

C12H10Br2F6O2 — CID 12606466

IUPAC1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene
SMILESFC(F)(F)COCc1cc(Br)c(Br)cc1COCC(F)(F)F
InChIInChI=1S/C12H10Br2F6O2/c13-9-1-7(3-21-5-11(15,16)17)8(2-10(9)14)4-22-6-12(18,19)20/h1-2H,3-6H2
InChIKeyMDBIZEPYHXDRHG-UHFFFAOYSA-N
MW460.01 g/mol
LogP5.37
Rot. Bonds6

About 1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene

1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene (PubChem CID 12606466) has the molecular formula C12H10Br2F6O2 and a molecular weight of 460.01 g/mol. Its IUPAC name is 1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene.

Molecular Properties

Compound Name1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene
PubChem CID12606466
Molecular FormulaC12H10Br2F6O2
Molecular Weight460.01 g/mol
Exact Mass457.90
IUPAC Name1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene
SMILESFC(F)(F)COCc1cc(Br)c(Br)cc1COCC(F)(F)F
InChIInChI=1S/C12H10Br2F6O2/c13-9-1-7(3-21-5-11(15,16)17)8(2-10(9)14)4-22-6-12(18,19)20/h1-2H,3-6H2
InChIKeyMDBIZEPYHXDRHG-UHFFFAOYSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.01
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene?
The IUPAC name of 1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene (CID 12606466) is 1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene.
What is the SMILES notation for 1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene?
The canonical SMILES for 1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene is FC(F)(F)COCc1cc(Br)c(Br)cc1COCC(F)(F)F.
What is the InChIKey of 1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene?
The InChIKey is MDBIZEPYHXDRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2F6O2/c13-9-1-7(3-21-5-11(15,16)17)8(2-10(9)14)4-22-6-12(18,19)20/h1-2H,3-6H2.
What are the key properties of 1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene?
1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene has a molecular weight of 460.01 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-4,5-bis(2,2,2-trifluoroethoxymethyl)benzene is sourced from PubChem (CID 12606466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).