1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane

C6H4Br4F6O — CID 162717935

IUPAC1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane
SMILESFC(OC(F)C(Br)C(F)(F)Br)C(Br)C(F)(F)Br
InChIInChI=1S/C6H4Br4F6O/c7-1(5(9,13)14)3(11)17-4(12)2(8)6(10,15)16/h1-4H
InChIKeyPDJIYLDONYYOMD-UHFFFAOYSA-N
MW525.70 g/mol
LogP5.10
Rot. Bonds6

About 1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane

1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane (PubChem CID 162717935) has the molecular formula C6H4Br4F6O and a molecular weight of 525.70 g/mol. Its IUPAC name is 1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane.

Molecular Properties

Compound Name1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane
PubChem CID162717935
Molecular FormulaC6H4Br4F6O
Molecular Weight525.70 g/mol
Exact Mass521.69
IUPAC Name1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane
SMILESFC(OC(F)C(Br)C(F)(F)Br)C(Br)C(F)(F)Br
InChIInChI=1S/C6H4Br4F6O/c7-1(5(9,13)14)3(11)17-4(12)2(8)6(10,15)16/h1-4H
InChIKeyPDJIYLDONYYOMD-UHFFFAOYSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane?
The IUPAC name of 1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane (CID 162717935) is 1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane.
What is the SMILES notation for 1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane?
The canonical SMILES for 1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane is FC(OC(F)C(Br)C(F)(F)Br)C(Br)C(F)(F)Br.
What is the InChIKey of 1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane?
The InChIKey is PDJIYLDONYYOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br4F6O/c7-1(5(9,13)14)3(11)17-4(12)2(8)6(10,15)16/h1-4H.
What are the key properties of 1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane?
1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane has a molecular weight of 525.70 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-3-(2,3-dibromo-1,3,3-trifluoropropoxy)-1,1,3-trifluoropropane is sourced from PubChem (CID 162717935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).