benzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate

C13H18F3NO3S — CID 135005414

IUPACbenzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate
SMILESCC(C)/C=[N+](\C)Cc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H18N.CHF3O3S/c1-11(2)9-13(3)10-12-7-5-4-6-8-12;2-1(3,4)8(5,6)7/h4-9,11H,10H2,1-3H3;(H,5,6,7)/q+1;/p-1/b13-9+;
InChIKeyUEZWLAZMKMQVBE-KJEVSKRMSA-M
MW325.35 g/mol
LogP2.61
Rot. Bonds3

About benzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate

benzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate (PubChem CID 135005414) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is benzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate
PubChem CID135005414
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Namebenzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate
SMILESCC(C)/C=[N+](\C)Cc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H18N.CHF3O3S/c1-11(2)9-13(3)10-12-7-5-4-6-8-12;2-1(3,4)8(5,6)7/h4-9,11H,10H2,1-3H3;(H,5,6,7)/q+1;/p-1/b13-9+;
InChIKeyUEZWLAZMKMQVBE-KJEVSKRMSA-M
XLogP2.61
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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
N,N,N-trimethyl-1-benzylammonium triflate
CID 21910282
N-benzyltriethylammonium bis(trifluoromethylsulfonyl)imide
CID 129859057
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
Benzylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 11961688
N-benzyl-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 12489736
Methyl-[(4-methylphenyl)methyl]-(1-methylselanyl-2-phenylpent-4-enylidene)azanium;trifluoromethanesulfonate
CID 134874584
(4-Methylphenyl)methyl-(1-methylselanyl-2-phenylpent-4-enylidene)-prop-2-enylazanium;trifluoromethanesulfonate
CID 134874722
Benzylidene-methyl-prop-2-enylazanium;trifluoromethanesulfonate
CID 135005659

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate?
The IUPAC name of benzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate (CID 135005414) is benzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate.
What is the SMILES notation for benzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate?
The canonical SMILES for benzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate is CC(C)/C=[N+](\C)Cc1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of benzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate?
The InChIKey is UEZWLAZMKMQVBE-KJEVSKRMSA-M. The full InChI is InChI=1S/C12H18N.CHF3O3S/c1-11(2)9-13(3)10-12-7-5-4-6-8-12;2-1(3,4)8(5,6)7/h4-9,11H,10H2,1-3H3;(H,5,6,7)/q+1;/p-1/b13-9+;.
What are the key properties of benzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate?
benzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate has a molecular weight of 325.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-(2-methylpropylidene)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 135005414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).