6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate

C22H25F3N2O2 — CID 101128312

IUPAC6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate
SMILESCCC(=O)OCCCCCCc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H25F3N2O2/c1-2-21(28)29-16-6-4-3-5-7-17-8-12-19(13-9-17)26-27-20-14-10-18(11-15-20)22(23,24)25/h8-15H,2-7,16H2,1H3/b27-26+
InChIKeyCGTIXCZRLZWQCU-CYYJNZCTSA-N
MW406.45 g/mol
LogP7.18
Rot. Bonds10

About 6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate

6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate (PubChem CID 101128312) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate.

Molecular Properties

Compound Name6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate
PubChem CID101128312
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate
SMILESCCC(=O)OCCCCCCc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H25F3N2O2/c1-2-21(28)29-16-6-4-3-5-7-17-8-12-19(13-9-17)26-27-20-14-10-18(11-15-20)22(23,24)25/h8-15H,2-7,16H2,1H3/b27-26+
InChIKeyCGTIXCZRLZWQCU-CYYJNZCTSA-N
XLogP7.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 57.18
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'}

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Related Compounds

Ethyl 4-{4-[(1e)-3,3-dimethyltriaz-1-en-1-yl]phenyl}butanoate
CID 255277
Ethyl 5-(3-azidophenyl)-2-phenylpentanoate
CID 53238119
Ethyl 5-(4-azidophenyl)-2-phenylpentanoate
CID 53238346
Ethyl 4-(4-azidophenyl)-2-phenylbutanoate
CID 53238348
[3-[4-(Trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate
CID 11847398
ethyl 2-methyl-3-methylidene-2-[C-methyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-6-phenylhexanoate
CID 44603970
[3-(4-Fluorophenyl)-2-[(4-fluorophenyl)diazenyl]-2-methylpropyl] acetate
CID 101867443
Ethyl 2-(4-azido-3-fluorophenyl)acetate
CID 134996504
4-(4-((4-Butylphenyl)diazenyl)phenyl)butanoic acid
CID 86140958
Ethyl (2E)-2-({4'-[(E)-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]-[1,1'-biphenyl]-4-YL}imino)-3,3,3-trifluoropropanoate
CID 4583722
Benzenepropanoic acid, 4-amino-alpha,alpha-difluoro-, ethyl ester
CID 23157355
4-(Tetrahydro-2H-pyran-4-yl)aniline 2,2,2-trifluoroacetate
CID 68486649

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate?
The IUPAC name of 6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate (CID 101128312) is 6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate.
What is the SMILES notation for 6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate?
The canonical SMILES for 6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate is CCC(=O)OCCCCCCc1ccc(/N=N/c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate?
The InChIKey is CGTIXCZRLZWQCU-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-2-21(28)29-16-6-4-3-5-7-17-8-12-19(13-9-17)26-27-20-14-10-18(11-15-20)22(23,24)25/h8-15H,2-7,16H2,1H3/b27-26+.
What are the key properties of 6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate?
6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate has a molecular weight of 406.45 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]hexyl propanoate is sourced from PubChem (CID 101128312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).