ethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C14H21F6N2O4S2+ — CID 170920333

IUPACethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC[N+](C)(C)CCc1ccccc1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H20N.C2HF6NO4S2/c1-4-13(2,3)11-10-12-8-6-5-7-9-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-9H,4,10-11H2,1-3H3;9H/q+1;
InChIKeyMFBXNLUAKKNPBG-UHFFFAOYSA-N
MW459.45 g/mol
LogP2.60
Rot. Bonds6

About ethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

ethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 170920333) has the molecular formula C14H21F6N2O4S2+ and a molecular weight of 459.45 g/mol. Its IUPAC name is ethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Nameethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID170920333
Molecular FormulaC14H21F6N2O4S2+
Molecular Weight459.45 g/mol
Exact Mass459.08
IUPAC Nameethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCC[N+](C)(C)CCc1ccccc1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H20N.C2HF6NO4S2/c1-4-13(2,3)11-10-12-8-6-5-7-9-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-9H,4,10-11H2,1-3H3;9H/q+1;
InChIKeyMFBXNLUAKKNPBG-UHFFFAOYSA-N
XLogP2.60
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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,N-Bis(trifluoromethylsulfonyl)phenethylamine
CID 87352987
N-benzyltriethylammonium bis(trifluoromethylsulfonyl)imide
CID 129859057
N-[(E)-3-cyclohexylprop-2-enyl]-1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide
CID 138550957
1-(4-fluorophenyl)-N,N,N-trimethylmethanaminium trifluoromethanesulfonate
CID 164576964
N-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 10875577
Benzylbis[(S)-2-(trifluoromethylsulfonylamino)-3-methylbutyl]amine
CID 11467337
N-benzyl-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 12489736
N-meth-yl-N-(2-phenylethyl)trifluoromethanesulfonamide
CID 129744034
Benzylbutyldimethylammonium bis(trifluoromethylsulfonyl)imide
CID 129831680

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of ethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 170920333) is ethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for ethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for ethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CC[N+](C)(C)CCc1ccccc1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is MFBXNLUAKKNPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N.C2HF6NO4S2/c1-4-13(2,3)11-10-12-8-6-5-7-9-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-9H,4,10-11H2,1-3H3;9H/q+1;.
What are the key properties of ethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
ethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 459.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(2-phenylethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 170920333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).