[4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene

C20H22BrF3N2O2 — CID 102427562

IUPAC[4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene
SMILESFC(F)(F)COc1ccc(/N=N/c2ccc(OCCCCCCBr)cc2)cc1
InChIInChI=1S/C20H22BrF3N2O2/c21-13-3-1-2-4-14-27-18-9-5-16(6-10-18)25-26-17-7-11-19(12-8-17)28-15-20(22,23)24/h5-12H,1-4,13-15H2/b26-25+
InChIKeyLZKDPEYAXAVGEF-OCEACIFDSA-N
MW459.31 g/mol
LogP7.38
Rot. Bonds11

About [4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene

[4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene (PubChem CID 102427562) has the molecular formula C20H22BrF3N2O2 and a molecular weight of 459.31 g/mol. Its IUPAC name is [4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene.

Molecular Properties

Compound Name[4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene
PubChem CID102427562
Molecular FormulaC20H22BrF3N2O2
Molecular Weight459.31 g/mol
Exact Mass458.08
IUPAC Name[4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene
SMILESFC(F)(F)COc1ccc(/N=N/c2ccc(OCCCCCCBr)cc2)cc1
InChIInChI=1S/C20H22BrF3N2O2/c21-13-3-1-2-4-14-27-18-9-5-16(6-10-18)25-26-17-7-11-19(12-8-17)28-15-20(22,23)24/h5-12H,1-4,13-15H2/b26-25+
InChIKeyLZKDPEYAXAVGEF-OCEACIFDSA-N
XLogP7.38
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.31
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2,2,2-trifluoroethoxy)phenyl]diazenyl]phenol
CID 136880814
12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol
CID 101110834
2-[4-[[4-(6-bromohexoxy)phenyl]diazenyl]phenyl]acetic acid
CID 102252256
methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
CID 139041792
[4-(3-bromopropoxy)phenyl]-(4-methoxyphenyl)diazene
CID 86177503
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate
CID 101042766
bis(4-heptoxyphenyl)diazene
CID 13087198
10-[4-[[4-(10-hydroxydecoxy)phenyl]diazenyl]phenoxy]decan-1-ol
CID 100941913
1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene
CID 119093818
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexan-1-ol
CID 44604101
[4-[6-[3,5-bis[6-[4-[(4-bromophenyl)diazenyl]phenoxy]hexoxy]phenoxy]hexoxy]phenyl]-(4-bromophenyl)diazene
CID 102136768

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene?
The IUPAC name of [4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene (CID 102427562) is [4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene.
What is the SMILES notation for [4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene?
The canonical SMILES for [4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene is FC(F)(F)COc1ccc(/N=N/c2ccc(OCCCCCCBr)cc2)cc1.
What is the InChIKey of [4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene?
The InChIKey is LZKDPEYAXAVGEF-OCEACIFDSA-N. The full InChI is InChI=1S/C20H22BrF3N2O2/c21-13-3-1-2-4-14-27-18-9-5-16(6-10-18)25-26-17-7-11-19(12-8-17)28-15-20(22,23)24/h5-12H,1-4,13-15H2/b26-25+.
What are the key properties of [4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene?
[4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene has a molecular weight of 459.31 g/mol, XLogP of 7.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene is sourced from PubChem (CID 102427562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).