1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne

C15H10F3N3 — CID 167681435

IUPAC1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne
SMILESC#CC#CC#C.[N-]=[N+]=NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H8F3N3.C6H2/c10-9(11,12)8-3-1-2-7(6-8)4-5-14-15-13;1-3-5-6-4-2/h1-3,6H,4-5H2;1-2H
InChIKeyVPEPFZQDUSMZQM-UHFFFAOYSA-N
MW289.26 g/mol
LogP3.81
Rot. Bonds3

About 1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne

1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne (PubChem CID 167681435) has the molecular formula C15H10F3N3 and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne.

Molecular Properties

Compound Name1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne
PubChem CID167681435
Molecular FormulaC15H10F3N3
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne
SMILESC#CC#CC#C.[N-]=[N+]=NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H8F3N3.C6H2/c10-9(11,12)8-3-1-2-7(6-8)4-5-14-15-13;1-3-5-6-4-2/h1-3,6H,4-5H2;1-2H
InChIKeyVPEPFZQDUSMZQM-UHFFFAOYSA-N
XLogP3.81
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene
CID 71419492
1-(2-azidoethyl)-3-fluoro-5-(trifluoromethyl)benzene
CID 151285096
1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene
CID 11601148
(1R)-2-azido-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 166669987
2-azido-1-[3-(trifluoromethyl)phenyl]ethanol
CID 83092965
6-[3-(trifluoromethyl)phenyl]hexanenitrile
CID 54276066
1-bromo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene
CID 172602830
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
1-(2-azidoethyl)-3-(methoxymethyl)benzene
CID 150431775
2-[3-(trifluoromethyl)phenyl]ethyl hypochlorite
CID 70887141
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 44819185

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne?
The IUPAC name of 1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne (CID 167681435) is 1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne.
What is the SMILES notation for 1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne?
The canonical SMILES for 1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne is C#CC#CC#C.[N-]=[N+]=NCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne?
The InChIKey is VPEPFZQDUSMZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3.C6H2/c10-9(11,12)8-3-1-2-7(6-8)4-5-14-15-13;1-3-5-6-4-2/h1-3,6H,4-5H2;1-2H.
What are the key properties of 1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne?
1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne has a molecular weight of 289.26 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne is sourced from PubChem (CID 167681435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).