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

C16H19F3N2O3S — CID 42612228

IUPAC(1R,2S,3S,4S)-1,4-dimethyl-3-phenyl-1-prop-2-enylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate
SMILESC=CC[N@@+]1(C)[C@H](C#N)[C@@H](c2ccccc2)[C@@H]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H19N2.CHF3O3S/c1-4-10-17(3)12(2)15(14(17)11-16)13-8-6-5-7-9-13;2-1(3,4)8(5,6)7/h4-9,12,14-15H,1,10H2,2-3H3;(H,5,6,7)/q+1;/p-1/t12-,14+,15+,17+;/m0./s1
InChIKeyZXNRTAFDZVHDLM-OUTWQZKPSA-M
MW376.40 g/mol
LogP2.75
Rot. Bonds3

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

(1R,2S,3S,4S)-1,4-dimethyl-3-phenyl-1-prop-2-enylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate (PubChem CID 42612228) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is (1R,2S,3S,4S)-1,4-dimethyl-3-phenyl-1-prop-2-enylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate.

Molecular Properties

Compound Name(1R,2S,3S,4S)-1,4-dimethyl-3-phenyl-1-prop-2-enylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate
PubChem CID42612228
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Name(1R,2S,3S,4S)-1,4-dimethyl-3-phenyl-1-prop-2-enylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate
SMILESC=CC[N@@+]1(C)[C@H](C#N)[C@@H](c2ccccc2)[C@@H]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H19N2.CHF3O3S/c1-4-10-17(3)12(2)15(14(17)11-16)13-8-6-5-7-9-13;2-1(3,4)8(5,6)7/h4-9,12,14-15H,1,10H2,2-3H3;(H,5,6,7)/q+1;/p-1/t12-,14+,15+,17+;/m0./s1
InChIKeyZXNRTAFDZVHDLM-OUTWQZKPSA-M
XLogP2.75
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.75
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 (1R,2S,3S,4S)-1,4-dimethyl-3-phenyl-1-prop-2-enylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate?
The IUPAC name of (1R,2S,3S,4S)-1,4-dimethyl-3-phenyl-1-prop-2-enylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate (CID 42612228) is (1R,2S,3S,4S)-1,4-dimethyl-3-phenyl-1-prop-2-enylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate.
What is the SMILES notation for (1R,2S,3S,4S)-1,4-dimethyl-3-phenyl-1-prop-2-enylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate?
The canonical SMILES for (1R,2S,3S,4S)-1,4-dimethyl-3-phenyl-1-prop-2-enylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate is C=CC[N@@+]1(C)[C@H](C#N)[C@@H](c2ccccc2)[C@@H]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (1R,2S,3S,4S)-1,4-dimethyl-3-phenyl-1-prop-2-enylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate?
The InChIKey is ZXNRTAFDZVHDLM-OUTWQZKPSA-M. The full InChI is InChI=1S/C15H19N2.CHF3O3S/c1-4-10-17(3)12(2)15(14(17)11-16)13-8-6-5-7-9-13;2-1(3,4)8(5,6)7/h4-9,12,14-15H,1,10H2,2-3H3;(H,5,6,7)/q+1;/p-1/t12-,14+,15+,17+;/m0./s1.
What are the key properties of (1R,2S,3S,4S)-1,4-dimethyl-3-phenyl-1-prop-2-enylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate?
(1R,2S,3S,4S)-1,4-dimethyl-3-phenyl-1-prop-2-enylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate has a molecular weight of 376.40 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-1,4-dimethyl-3-phenyl-1-prop-2-enylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate is sourced from PubChem (CID 42612228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).