triethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate

C16H24F3NO3S — CID 139253711

IUPACtriethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate
SMILESCC[N+](CC)(CC)C/C=C/c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H24N.CHF3O3S/c1-4-16(5-2,6-3)14-10-13-15-11-8-7-9-12-15;2-1(3,4)8(5,6)7/h7-13H,4-6,14H2,1-3H3;(H,5,6,7)/q+1;/p-1/b13-10+;
InChIKeyKKTFAYHZKOUCIW-RSGUCCNWSA-M
MW367.43 g/mol
LogP3.63
Rot. Bonds6

About triethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate

triethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate (PubChem CID 139253711) has the molecular formula C16H24F3NO3S and a molecular weight of 367.43 g/mol. Its IUPAC name is triethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametriethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate
PubChem CID139253711
Molecular FormulaC16H24F3NO3S
Molecular Weight367.43 g/mol
Exact Mass367.14
IUPAC Nametriethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate
SMILESCC[N+](CC)(CC)C/C=C/c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H24N.CHF3O3S/c1-4-16(5-2,6-3)14-10-13-15-11-8-7-9-12-15;2-1(3,4)8(5,6)7/h7-13H,4-6,14H2,1-3H3;(H,5,6,7)/q+1;/p-1/b13-10+;
InChIKeyKKTFAYHZKOUCIW-RSGUCCNWSA-M
XLogP3.63
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

Benzyl(ethyl)dimethylammonium Bis(trifluoromethanesulfonyl)imide
CID 87176851
Ethyl(dimethyl)(2-phenylethyl)ammonium Bis(trifluoromethanesulfonyl)imide
CID 121234255
N,N,N-trimethyl-1-benzylammonium triflate
CID 21910282
N-benzyltriethylammonium bis(trifluoromethylsulfonyl)imide
CID 129859057
N-[(E)-3-cyclohexylprop-2-enyl]-1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide
CID 138550957
Trifluoromethanesulfonate;trimethyl-[(4-methylphenyl)methyl]azanium
CID 157926506
1-(4-fluorophenyl)-N,N,N-trimethylmethanaminium trifluoromethanesulfonate
CID 164576964
N,N,N-trimethyl-1-(4-vinylphenyl)methanaminium trifluoromethanesulfonate
CID 164576969
N,N,N-trimethyl-1-(4-(trifluoromethyl)phenyl)methanaminium trifluoromethanesulfonate
CID 164576988
(E)-N,N-dipropyl-3-(4-(trifluoromethyl)phenyl)prop-2-en-1-amine
CID 164887978
N,N-diethyl-1-phenylmethanesulfonamide
CID 279679
[Benzylsulfonyl]diprop-2-enylamine
CID 669264

Frequently Asked Questions

What is the IUPAC name of triethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate?
The IUPAC name of triethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate (CID 139253711) is triethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate.
What is the SMILES notation for triethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate?
The canonical SMILES for triethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate is CC[N+](CC)(CC)C/C=C/c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of triethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate?
The InChIKey is KKTFAYHZKOUCIW-RSGUCCNWSA-M. The full InChI is InChI=1S/C15H24N.CHF3O3S/c1-4-16(5-2,6-3)14-10-13-15-11-8-7-9-12-15;2-1(3,4)8(5,6)7/h7-13H,4-6,14H2,1-3H3;(H,5,6,7)/q+1;/p-1/b13-10+;.
What are the key properties of triethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate?
triethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate has a molecular weight of 367.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(E)-3-phenylprop-2-enyl]azanium;trifluoromethanesulfonate is sourced from PubChem (CID 139253711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).