2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol

C22H27F3N2O3 — CID 100945989

IUPAC2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol
SMILESOCC(CO)CCCCCCOc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H27F3N2O3/c23-22(24,25)18-6-8-19(9-7-18)26-27-20-10-12-21(13-11-20)30-14-4-2-1-3-5-17(15-28)16-29/h6-13,17,28-29H,1-5,14-16H2/b27-26+
InChIKeyQGXLHPIKOYHGTH-CYYJNZCTSA-N
MW424.46 g/mol
LogP6.05
Rot. Bonds12

About 2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol

2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol (PubChem CID 100945989) has the molecular formula C22H27F3N2O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol
PubChem CID100945989
Molecular FormulaC22H27F3N2O3
Molecular Weight424.46 g/mol
Exact Mass424.20
IUPAC Name2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol
SMILESOCC(CO)CCCCCCOc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H27F3N2O3/c23-22(24,25)18-6-8-19(9-7-18)26-27-20-10-12-21(13-11-20)30-14-4-2-1-3-5-17(15-28)16-29/h6-13,17,28-29H,1-5,14-16H2/b27-26+
InChIKeyQGXLHPIKOYHGTH-CYYJNZCTSA-N
XLogP6.05
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

12-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]dodecane-1-thiol
CID 101110834
4-[[2,3,5,6-tetradeuterio-4-[12-hydroxy-11-(hydroxymethyl)dodecoxy]phenyl]diazenyl]benzonitrile
CID 22859183
10-[4-[[4-(10-hydroxydecoxy)phenyl]diazenyl]phenoxy]decan-1-ol
CID 100941913
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexan-1-ol
CID 44604101
4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile
CID 100923837
2-[[4-(trifluoromethyl)phenoxy]methyl]butane-1,4-diol
CID 117236902
(2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride
CID 87876037
[4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene
CID 102427562
4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile
CID 100919075
2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol
CID 18920846
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol?
The IUPAC name of 2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol (CID 100945989) is 2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol.
What is the SMILES notation for 2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol?
The canonical SMILES for 2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol is OCC(CO)CCCCCCOc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol?
The InChIKey is QGXLHPIKOYHGTH-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H27F3N2O3/c23-22(24,25)18-6-8-19(9-7-18)26-27-20-10-12-21(13-11-20)30-14-4-2-1-3-5-17(15-28)16-29/h6-13,17,28-29H,1-5,14-16H2/b27-26+.
What are the key properties of 2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol?
2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol has a molecular weight of 424.46 g/mol, XLogP of 6.05, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenoxy]hexyl]propane-1,3-diol is sourced from PubChem (CID 100945989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).