1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene

C20H23BrF2O — CID 10620805

IUPAC1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(Br)cc2)c(F)c1F
InChIInChI=1S/C20H23BrF2O/c1-2-3-4-5-6-7-14-24-18-13-12-17(19(22)20(18)23)15-8-10-16(21)11-9-15/h8-13H,2-7,14H2,1H3
InChIKeyVWCAUCLAIWEDDJ-UHFFFAOYSA-N
MW397.30 g/mol
LogP7.13
Rot. Bonds9

About 1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene

1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene (PubChem CID 10620805) has the molecular formula C20H23BrF2O and a molecular weight of 397.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene.

Molecular Properties

Compound Name1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene
PubChem CID10620805
Molecular FormulaC20H23BrF2O
Molecular Weight397.30 g/mol
Exact Mass396.09
IUPAC Name1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(Br)cc2)c(F)c1F
InChIInChI=1S/C20H23BrF2O/c1-2-3-4-5-6-7-14-24-18-13-12-17(19(22)20(18)23)15-8-10-16(21)11-9-15/h8-13H,2-7,14H2,1H3
InChIKeyVWCAUCLAIWEDDJ-UHFFFAOYSA-N
XLogP7.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.30
LogP ≤ 57.13
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 1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene?
The IUPAC name of 1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene (CID 10620805) is 1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene.
What is the SMILES notation for 1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene?
The canonical SMILES for 1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene is CCCCCCCCOc1ccc(-c2ccc(Br)cc2)c(F)c1F.
What is the InChIKey of 1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene?
The InChIKey is VWCAUCLAIWEDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF2O/c1-2-3-4-5-6-7-14-24-18-13-12-17(19(22)20(18)23)15-8-10-16(21)11-9-15/h8-13H,2-7,14H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene?
1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene has a molecular weight of 397.30 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2,3-difluoro-4-octoxybenzene is sourced from PubChem (CID 10620805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).