1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene

C12H5BrF12O2 — CID 173038440

IUPAC1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene
SMILESFC(C(F)(F)F)C(F)(F)Oc1cc(Br)cc(OC(F)(F)C(F)C(F)(F)F)c1
InChIInChI=1S/C12H5BrF12O2/c13-4-1-5(26-11(22,23)7(14)9(16,17)18)3-6(2-4)27-12(24,25)8(15)10(19,20)21/h1-3,7-8H
InChIKeyKDEHUUMHOANHCG-UHFFFAOYSA-N
MW489.05 g/mol
LogP6.19
Rot. Bonds6

About 1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene

1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene (PubChem CID 173038440) has the molecular formula C12H5BrF12O2 and a molecular weight of 489.05 g/mol. Its IUPAC name is 1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene.

Molecular Properties

Compound Name1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene
PubChem CID173038440
Molecular FormulaC12H5BrF12O2
Molecular Weight489.05 g/mol
Exact Mass487.93
IUPAC Name1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene
SMILESFC(C(F)(F)F)C(F)(F)Oc1cc(Br)cc(OC(F)(F)C(F)C(F)(F)F)c1
InChIInChI=1S/C12H5BrF12O2/c13-4-1-5(26-11(22,23)7(14)9(16,17)18)3-6(2-4)27-12(24,25)8(15)10(19,20)21/h1-3,7-8H
InChIKeyKDEHUUMHOANHCG-UHFFFAOYSA-N
XLogP6.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.05
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene?
The IUPAC name of 1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene (CID 173038440) is 1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene.
What is the SMILES notation for 1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene?
The canonical SMILES for 1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene is FC(C(F)(F)F)C(F)(F)Oc1cc(Br)cc(OC(F)(F)C(F)C(F)(F)F)c1.
What is the InChIKey of 1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene?
The InChIKey is KDEHUUMHOANHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrF12O2/c13-4-1-5(26-11(22,23)7(14)9(16,17)18)3-6(2-4)27-12(24,25)8(15)10(19,20)21/h1-3,7-8H.
What are the key properties of 1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene?
1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene has a molecular weight of 489.05 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,5-bis(1,1,2,3,3,3-hexafluoropropoxy)benzene is sourced from PubChem (CID 173038440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).