trifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile

C17H21F3N2O3S — CID 71490294

IUPACtrifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile
SMILESC=CC[C@@]1(C#N)[C@@H](c2ccccc2)[C@H](C)[N+]1(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H21N2.CHF3O3S/c1-5-11-16(12-17)15(13(2)18(16,3)4)14-9-7-6-8-10-14;2-1(3,4)8(5,6)7/h5-10,13,15H,1,11H2,2-4H3;(H,5,6,7)/q+1;/p-1/t13-,15+,16+;/m0./s1
InChIKeyCMBVOYMDWJPBNU-QALYCTJVSA-M
MW390.43 g/mol
LogP3.14
Rot. Bonds3

About trifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile

trifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile (PubChem CID 71490294) has the molecular formula C17H21F3N2O3S and a molecular weight of 390.43 g/mol. Its IUPAC name is trifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile.

Molecular Properties

Compound Nametrifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile
PubChem CID71490294
Molecular FormulaC17H21F3N2O3S
Molecular Weight390.43 g/mol
Exact Mass390.12
IUPAC Nametrifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile
SMILESC=CC[C@@]1(C#N)[C@@H](c2ccccc2)[C@H](C)[N+]1(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H21N2.CHF3O3S/c1-5-11-16(12-17)15(13(2)18(16,3)4)14-9-7-6-8-10-14;2-1(3,4)8(5,6)7/h5-10,13,15H,1,11H2,2-4H3;(H,5,6,7)/q+1;/p-1/t13-,15+,16+;/m0./s1
InChIKeyCMBVOYMDWJPBNU-QALYCTJVSA-M
XLogP3.14
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile?
The IUPAC name of trifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile (CID 71490294) is trifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile.
What is the SMILES notation for trifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile?
The canonical SMILES for trifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile is C=CC[C@@]1(C#N)[C@@H](c2ccccc2)[C@H](C)[N+]1(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile?
The InChIKey is CMBVOYMDWJPBNU-QALYCTJVSA-M. The full InChI is InChI=1S/C16H21N2.CHF3O3S/c1-5-11-16(12-17)15(13(2)18(16,3)4)14-9-7-6-8-10-14;2-1(3,4)8(5,6)7/h5-10,13,15H,1,11H2,2-4H3;(H,5,6,7)/q+1;/p-1/t13-,15+,16+;/m0./s1.
What are the key properties of trifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile?
trifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile has a molecular weight of 390.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;(2S,3S,4S)-1,1,4-trimethyl-3-phenyl-2-prop-2-enylazetidin-1-ium-2-carbonitrile is sourced from PubChem (CID 71490294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).