trifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

C12H15F6NO3S — CID 164576988

IUPACtrifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESC[N+](C)(C)Cc1ccc(C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H15F3N.CHF3O3S/c1-15(2,3)8-9-4-6-10(7-5-9)11(12,13)14;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyFJQHCEYFQMBBQP-UHFFFAOYSA-M
MW367.31 g/mol
LogP2.96
Rot. Bonds2

About trifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

trifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 164576988) has the molecular formula C12H15F6NO3S and a molecular weight of 367.31 g/mol. Its IUPAC name is trifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID164576988
Molecular FormulaC12H15F6NO3S
Molecular Weight367.31 g/mol
Exact Mass367.07
IUPAC Nametrifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESC[N+](C)(C)Cc1ccc(C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H15F3N.CHF3O3S/c1-15(2,3)8-9-4-6-10(7-5-9)11(12,13)14;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyFJQHCEYFQMBBQP-UHFFFAOYSA-M
XLogP2.96
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 52.96
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

Ammonium, benzyltriethyl-, sulfate (2:1)
CID 29688
N-benzyl-1,1,1-trifluoromethanesulphonamide
CID 118985
N-[(3-fluorophenyl)methyl]-N-methylaminosulfonamide
CID 43132044
1-(2-(Diphenylphosphino)phenyl)-N,N,N-trimethylmethanaminium trifluoromethanesulfonate
CID 56835718
Benzyl(ethyl)dimethylammonium Bis(trifluoromethanesulfonyl)imide
CID 87176851
3-[Benzyl(dimethyl)ammonio]propane-1-sulfonate
CID 4386830
N-Methyl-N-2-propyn-1-yl-4-(trifluoromethyl)benzenemethanamine
CID 87520591
n,n-Diethyl-alpha,alpha-difluorobenzylamine
CID 10397863
N,N-Dimethyl-alpha,alpha-difluorobenzylamine
CID 10464747
Trifluoro-methanesulfonic acid 1-benzyl-1,2,5,6-tetrahydro-pyridin-3-yl ester
CID 10947197
Bis-trifluoromethyl-benzylamine
CID 23286754
N,N-Dimethyl-4-(trifluoromethyl)benzothioamide
CID 73054334

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of trifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (CID 164576988) is trifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for trifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for trifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is C[N+](C)(C)Cc1ccc(C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is FJQHCEYFQMBBQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15F3N.CHF3O3S/c1-15(2,3)8-9-4-6-10(7-5-9)11(12,13)14;2-1(3,4)8(5,6)7/h4-7H,8H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
trifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 367.31 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;trimethyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 164576988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).