[1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate

C17H22F3N3O3S — CID 3698809

IUPAC[1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate
SMILESCC(CC(=Cn1nnc2ccccc21)OS(=O)(=O)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C17H22F3N3O3S/c1-12(10-16(2,3)4)9-13(26-27(24,25)17(18,19)20)11-23-15-8-6-5-7-14(15)21-22-23/h5-8,11-12H,9-10H2,1-4H3
InChIKeyFCCFEGXYAFMRMO-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.56
Rot. Bonds6

About [1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate

[1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 3698809) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is [1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate
PubChem CID3698809
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name[1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate
SMILESCC(CC(=Cn1nnc2ccccc21)OS(=O)(=O)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C17H22F3N3O3S/c1-12(10-16(2,3)4)9-13(26-27(24,25)17(18,19)20)11-23-15-8-6-5-7-14(15)21-22-23/h5-8,11-12H,9-10H2,1-4H3
InChIKeyFCCFEGXYAFMRMO-UHFFFAOYSA-N
XLogP4.56
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate
CID 5898156
(1E)-1-(1H-1,2,3-Benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl trifluoromethanesulfonate
CID 5907526
[(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate
CID 6105556
[(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate
CID 134870924
1,2-Dimethylbenzotriazol-1-ium;methane;trifluoromethanesulfonate
CID 157970119
1-(3-Tert-butyl-1-fluorohept-6-enyl)benzotriazole
CID 174280091
1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one
CID 3634227
[1-(Benzotriazol-1-ylmethylene)-3,3-dimethyl-butyl] trifluoromethanesulfonate
CID 3732726
[2-(Benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate
CID 3776193
[2-(Benzotriazol-1-yl)-1-phenylethenyl] trifluoromethanesulfonate
CID 4316941
1-(benzotriazol-1-yl)-3,3-dimethyl-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]butan-2-one
CID 4343250
[2-(Benzotriazol-1-yl)-1-(3-methylphenyl)ethenyl] trifluoromethanesulfonate
CID 4356860

Frequently Asked Questions

What is the IUPAC name of [1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate (CID 3698809) is [1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate is CC(CC(=Cn1nnc2ccccc21)OS(=O)(=O)C(F)(F)F)CC(C)(C)C.
What is the InChIKey of [1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is FCCFEGXYAFMRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3S/c1-12(10-16(2,3)4)9-13(26-27(24,25)17(18,19)20)11-23-15-8-6-5-7-14(15)21-22-23/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of [1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate?
[1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 405.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 3698809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).