(1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate

C19H19F3N2O3S — CID 24764163

IUPAC(1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate
SMILESC[N@@+]1(Cc2ccccc2)C[C@H](c2ccccc2)[C@H]1C#N.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H19N2.CHF3O3S/c1-20(13-15-8-4-2-5-9-15)14-17(18(20)12-19)16-10-6-3-7-11-16;2-1(3,4)8(5,6)7/h2-11,17-18H,13-14H2,1H3;(H,5,6,7)/q+1;/p-1/t17-,18-,20-;/m1./s1
InChIKeyXXRQUENTJWKMBX-YPXVDWTCSA-M
MW412.43 g/mol
LogP3.37
Rot. Bonds3

About (1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate

(1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate (PubChem CID 24764163) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is (1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate.

Molecular Properties

Compound Name(1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate
PubChem CID24764163
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Name(1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate
SMILESC[N@@+]1(Cc2ccccc2)C[C@H](c2ccccc2)[C@H]1C#N.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H19N2.CHF3O3S/c1-20(13-15-8-4-2-5-9-15)14-17(18(20)12-19)16-10-6-3-7-11-16;2-1(3,4)8(5,6)7/h2-11,17-18H,13-14H2,1H3;(H,5,6,7)/q+1;/p-1/t17-,18-,20-;/m1./s1
InChIKeyXXRQUENTJWKMBX-YPXVDWTCSA-M
XLogP3.37
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate?
The IUPAC name of (1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate (CID 24764163) is (1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate.
What is the SMILES notation for (1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate?
The canonical SMILES for (1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate is C[N@@+]1(Cc2ccccc2)C[C@H](c2ccccc2)[C@H]1C#N.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate?
The InChIKey is XXRQUENTJWKMBX-YPXVDWTCSA-M. The full InChI is InChI=1S/C18H19N2.CHF3O3S/c1-20(13-15-8-4-2-5-9-15)14-17(18(20)12-19)16-10-6-3-7-11-16;2-1(3,4)8(5,6)7/h2-11,17-18H,13-14H2,1H3;(H,5,6,7)/q+1;/p-1/t17-,18-,20-;/m1./s1.
What are the key properties of (1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate?
(1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate has a molecular weight of 412.43 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carbonitrile;trifluoromethanesulfonate is sourced from PubChem (CID 24764163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).