[3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate

C19H16F6N2O2 — CID 11847398

IUPAC[3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate
SMILESCC(=O)OCC(Cc1ccc(C(F)(F)F)cc1)/N=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F6N2O2/c1-12(28)29-11-17(10-13-2-4-14(5-3-13)18(20,21)22)27-26-16-8-6-15(7-9-16)19(23,24)25/h2-9,17H,10-11H2,1H3/b27-26+
InChIKeyPEZVRNLRXHZMKP-CYYJNZCTSA-N
MW418.34 g/mol
LogP5.98
Rot. Bonds6

About [3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate

[3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate (PubChem CID 11847398) has the molecular formula C19H16F6N2O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate
PubChem CID11847398
Molecular FormulaC19H16F6N2O2
Molecular Weight418.34 g/mol
Exact Mass418.11
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate
SMILESCC(=O)OCC(Cc1ccc(C(F)(F)F)cc1)/N=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F6N2O2/c1-12(28)29-11-17(10-13-2-4-14(5-3-13)18(20,21)22)27-26-16-8-6-15(7-9-16)19(23,24)25/h2-9,17H,10-11H2,1H3/b27-26+
InChIKeyPEZVRNLRXHZMKP-CYYJNZCTSA-N
XLogP5.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-Fluorophenyl)-2-[(4-fluorophenyl)diazenyl]-2-methylpropyl] acetate
CID 101867443
Ethyl 2-[[4-(trifluoromethyl)phenyl]diazenyl]propanoate
CID 91434354
[2-(4-Methylphenyl)-1-[(4-methylphenyl)diazenyl]ethyl] acetate
CID 15013130
(3-Phenyl-2-phenyldiazenylpropyl) acetate
CID 102256502
(2-Methyl-3-phenyl-2-phenyldiazenylpropyl) acetate
CID 135026274
[3-(4-Fluorophenyl)-2-[(4-fluorophenyl)diazenyl]propyl] acetate
CID 16091181
6-[4-[[4-(Trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate
CID 101128312
6-[4-[[4-(Trifluoromethyl)phenyl]iminomethyl]phenyl]hexyl propanoate
CID 101128336
[(2S)-3-(4-fluorophenyl)-2-[(4-fluorophenyl)diazenyl]-2-methylpropyl] acetate
CID 101573417
(4,15-Difluoro-10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,8,13,15-heptaen-10-yl)methyl acetate
CID 102600307
6-[4-[(4-Methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate
CID 153456344
(2-Phenyl-1-phenyldiazenylethyl) acetate
CID 15013129

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate (CID 11847398) is [3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate is CC(=O)OCC(Cc1ccc(C(F)(F)F)cc1)/N=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate?
The InChIKey is PEZVRNLRXHZMKP-CYYJNZCTSA-N. The full InChI is InChI=1S/C19H16F6N2O2/c1-12(28)29-11-17(10-13-2-4-14(5-3-13)18(20,21)22)27-26-16-8-6-15(7-9-16)19(23,24)25/h2-9,17H,10-11H2,1H3/b27-26+.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate?
[3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate has a molecular weight of 418.34 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate is sourced from PubChem (CID 11847398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).