[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate

C21H23F3N2O2 — CID 102169469

IUPAC[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3N2O2/c1-2-3-4-5-6-7-20(27)28-19-14-12-18(13-15-19)26-25-17-10-8-16(9-11-17)21(22,23)24/h8-15H,2-7H2,1H3/b26-25+
InChIKeyJTNLNSGMJBCJCY-OCEACIFDSA-N
MW392.42 g/mol
LogP7.39
Rot. Bonds9

About [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate

[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate (PubChem CID 102169469) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate.

Molecular Properties

Compound Name[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
PubChem CID102169469
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3N2O2/c1-2-3-4-5-6-7-20(27)28-19-14-12-18(13-15-19)26-25-17-10-8-16(9-11-17)21(22,23)24/h8-15H,2-7H2,1H3/b26-25+
InChIKeyJTNLNSGMJBCJCY-OCEACIFDSA-N
XLogP7.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 57.39
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
[4-[(4-ethoxyphenyl)diazenyl]phenyl] nonanoate
CID 71364904
[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate
CID 71414309
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
[4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate
CID 101384376
1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid
CID 102039533
(4-isothiocyanatophenyl) nonanoate
CID 175120906
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-hydroxysulfanyloxyphenyl) nonanoate
CID 166654387
[4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate
CID 71443458

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate?
The IUPAC name of [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate (CID 102169469) is [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate.
What is the SMILES notation for [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate?
The canonical SMILES for [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate is CCCCCCCC(=O)Oc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate?
The InChIKey is JTNLNSGMJBCJCY-OCEACIFDSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-2-3-4-5-6-7-20(27)28-19-14-12-18(13-15-19)26-25-17-10-8-16(9-11-17)21(22,23)24/h8-15H,2-7H2,1H3/b26-25+.
What are the key properties of [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate?
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate has a molecular weight of 392.42 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate is sourced from PubChem (CID 102169469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).