4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene

C20H23BrF2O — CID 10524852

IUPAC4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(Br)cc2F)cc1F
InChIInChI=1S/C20H23BrF2O/c1-2-3-4-5-6-7-12-24-20-11-8-15(13-19(20)23)17-10-9-16(21)14-18(17)22/h8-11,13-14H,2-7,12H2,1H3
InChIKeyTVPXGNMCXZPIJI-UHFFFAOYSA-N
MW397.30 g/mol
LogP7.13
Rot. Bonds9

About 4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene

4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene (PubChem CID 10524852) has the molecular formula C20H23BrF2O and a molecular weight of 397.30 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene
PubChem CID10524852
Molecular FormulaC20H23BrF2O
Molecular Weight397.30 g/mol
Exact Mass396.09
IUPAC Name4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(Br)cc2F)cc1F
InChIInChI=1S/C20H23BrF2O/c1-2-3-4-5-6-7-12-24-20-11-8-15(13-19(20)23)17-10-9-16(21)14-18(17)22/h8-11,13-14H,2-7,12H2,1H3
InChIKeyTVPXGNMCXZPIJI-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 4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene?
The IUPAC name of 4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene (CID 10524852) is 4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene.
What is the SMILES notation for 4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene?
The canonical SMILES for 4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene is CCCCCCCCOc1ccc(-c2ccc(Br)cc2F)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene?
The InChIKey is TVPXGNMCXZPIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF2O/c1-2-3-4-5-6-7-12-24-20-11-8-15(13-19(20)23)17-10-9-16(21)14-18(17)22/h8-11,13-14H,2-7,12H2,1H3.
What are the key properties of 4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene?
4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene 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 4-bromo-2-fluoro-1-(3-fluoro-4-octoxyphenyl)benzene is sourced from PubChem (CID 10524852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).