5-bromo-1,3-difluoro-2-hexoxybenzene

C12H15BrF2O — CID 22717504

IUPAC5-bromo-1,3-difluoro-2-hexoxybenzene
SMILESCCCCCCOc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H15BrF2O/c1-2-3-4-5-6-16-12-10(14)7-9(13)8-11(12)15/h7-8H,2-6H2,1H3
InChIKeyZLUANTAMHPVYLL-UHFFFAOYSA-N
MW293.15 g/mol
LogP4.69
Rot. Bonds6

About 5-bromo-1,3-difluoro-2-hexoxybenzene

5-bromo-1,3-difluoro-2-hexoxybenzene (PubChem CID 22717504) has the molecular formula C12H15BrF2O and a molecular weight of 293.15 g/mol. Its IUPAC name is 5-bromo-1,3-difluoro-2-hexoxybenzene.

Molecular Properties

Compound Name5-bromo-1,3-difluoro-2-hexoxybenzene
PubChem CID22717504
Molecular FormulaC12H15BrF2O
Molecular Weight293.15 g/mol
Exact Mass292.03
IUPAC Name5-bromo-1,3-difluoro-2-hexoxybenzene
SMILESCCCCCCOc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H15BrF2O/c1-2-3-4-5-6-16-12-10(14)7-9(13)8-11(12)15/h7-8H,2-6H2,1H3
InChIKeyZLUANTAMHPVYLL-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-difluoro-2-hexoxybenzene?
The IUPAC name of 5-bromo-1,3-difluoro-2-hexoxybenzene (CID 22717504) is 5-bromo-1,3-difluoro-2-hexoxybenzene.
What is the SMILES notation for 5-bromo-1,3-difluoro-2-hexoxybenzene?
The canonical SMILES for 5-bromo-1,3-difluoro-2-hexoxybenzene is CCCCCCOc1c(F)cc(Br)cc1F.
What is the InChIKey of 5-bromo-1,3-difluoro-2-hexoxybenzene?
The InChIKey is ZLUANTAMHPVYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2O/c1-2-3-4-5-6-16-12-10(14)7-9(13)8-11(12)15/h7-8H,2-6H2,1H3.
What are the key properties of 5-bromo-1,3-difluoro-2-hexoxybenzene?
5-bromo-1,3-difluoro-2-hexoxybenzene has a molecular weight of 293.15 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-difluoro-2-hexoxybenzene is sourced from PubChem (CID 22717504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).