(2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene

C20H22Br2F2N2O — CID 170787906

IUPAC(2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene
SMILESCCCCCCCCOc1cc(Br)c(/N=N/c2c(F)cccc2F)c(Br)c1
InChIInChI=1S/C20H22Br2F2N2O/c1-2-3-4-5-6-7-11-27-14-12-15(21)19(16(22)13-14)25-26-20-17(23)9-8-10-18(20)24/h8-10,12-13H,2-7,11H2,1H3/b26-25+
InChIKeyFGKLVTLNJWSJBE-OCEACIFDSA-N
MW504.21 g/mol
LogP8.64
Rot. Bonds10

About (2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene

(2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene (PubChem CID 170787906) has the molecular formula C20H22Br2F2N2O and a molecular weight of 504.21 g/mol. Its IUPAC name is (2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene.

Molecular Properties

Compound Name(2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene
PubChem CID170787906
Molecular FormulaC20H22Br2F2N2O
Molecular Weight504.21 g/mol
Exact Mass502.01
IUPAC Name(2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene
SMILESCCCCCCCCOc1cc(Br)c(/N=N/c2c(F)cccc2F)c(Br)c1
InChIInChI=1S/C20H22Br2F2N2O/c1-2-3-4-5-6-7-11-27-14-12-15(21)19(16(22)13-14)25-26-20-17(23)9-8-10-18(20)24/h8-10,12-13H,2-7,11H2,1H3/b26-25+
InChIKeyFGKLVTLNJWSJBE-OCEACIFDSA-N
XLogP8.64
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.21
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
1,3-dihexadecoxybenzene
CID 12686834
2-bromo-4-hexoxybenzonitrile
CID 107276962
1,3-dibromo-2-hexoxybenzene
CID 101293505
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
1-dodecoxy-2,3-difluorobenzene
CID 15854521
1-bromo-3-fluoro-5-pentoxybenzene
CID 79015676
2-[(2,6-dimethylphenyl)diazenyl]-5-octoxyphenol
CID 136799597
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-(chloromethyl)-3-fluoro-2-nonoxybenzene
CID 112613670
1-(chloromethyl)-3-fluoro-2-octoxybenzene
CID 112613575

Frequently Asked Questions

What is the IUPAC name of (2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene?
The IUPAC name of (2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene (CID 170787906) is (2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene.
What is the SMILES notation for (2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene?
The canonical SMILES for (2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene is CCCCCCCCOc1cc(Br)c(/N=N/c2c(F)cccc2F)c(Br)c1.
What is the InChIKey of (2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene?
The InChIKey is FGKLVTLNJWSJBE-OCEACIFDSA-N. The full InChI is InChI=1S/C20H22Br2F2N2O/c1-2-3-4-5-6-7-11-27-14-12-15(21)19(16(22)13-14)25-26-20-17(23)9-8-10-18(20)24/h8-10,12-13H,2-7,11H2,1H3/b26-25+.
What are the key properties of (2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene?
(2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene has a molecular weight of 504.21 g/mol, XLogP of 8.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dibromo-4-octoxyphenyl)-(2,6-difluorophenyl)diazene is sourced from PubChem (CID 170787906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).