1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole

C12H4F11N3 — CID 15321653

IUPAC1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole
SMILESFC(F)(F)C(=C(n1nnc2ccccc21)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H4F11N3/c13-9(14,12(21,22)23)8(7(10(15,16)17)11(18,19)20)26-6-4-2-1-3-5(6)24-25-26/h1-4H
InChIKeyJEUVMCLRBPAXNE-UHFFFAOYSA-N
MW399.16 g/mol
LogP4.96
Rot. Bonds2

About 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole

1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole (PubChem CID 15321653) has the molecular formula C12H4F11N3 and a molecular weight of 399.16 g/mol. Its IUPAC name is 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole.

Molecular Properties

Compound Name1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole
PubChem CID15321653
Molecular FormulaC12H4F11N3
Molecular Weight399.16 g/mol
Exact Mass399.02
IUPAC Name1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole
SMILESFC(F)(F)C(=C(n1nnc2ccccc21)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H4F11N3/c13-9(14,12(21,22)23)8(7(10(15,16)17)11(18,19)20)26-6-4-2-1-3-5(6)24-25-26/h1-4H
InChIKeyJEUVMCLRBPAXNE-UHFFFAOYSA-N
XLogP4.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.16
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-2-chloro-1-fluoroethenyl]benzotriazole
CID 134987646
1-[(Z)-3,3-difluoro-1-phenylprop-1-enyl]benzotriazole
CID 156786178
benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone
CID 178012586
N'-methylbenzotriazole-1-carboximidamide
CID 55282851
1-[(E)-1-bromobut-1-enyl]benzotriazole
CID 26793587
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
benzotriazol-1-yl-(3,3-difluoroazetidin-1-yl)methanimine
CID 86684702
argon;1-hydroxybenzotriazole
CID 87516361
2-(benzotriazol-1-yl)-2,2-difluoroethanol
CID 118312748
1-(1-fluoro-2,2-dimethylpropyl)benzotriazole
CID 4562085
1-methylsulfonylbenzotriazole
CID 792044
N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide
CID 2830734

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole?
The IUPAC name of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole (CID 15321653) is 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole.
What is the SMILES notation for 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole?
The canonical SMILES for 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole is FC(F)(F)C(=C(n1nnc2ccccc21)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole?
The InChIKey is JEUVMCLRBPAXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F11N3/c13-9(14,12(21,22)23)8(7(10(15,16)17)11(18,19)20)26-6-4-2-1-3-5(6)24-25-26/h1-4H.
What are the key properties of 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole?
1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole has a molecular weight of 399.16 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzotriazole is sourced from PubChem (CID 15321653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).