[5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate

C11H13F3N2O4S — CID 141040686

IUPAC[5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(/N=C/N(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O4S/c1-16(2)7-15-8-4-5-9(19-3)10(6-8)20-21(17,18)11(12,13)14/h4-7H,1-3H3/b15-7+
InChIKeyLHUDDGSAYBFMKZ-VIZOYTHASA-N
MW326.30 g/mol
LogP2.14
Rot. Bonds5

About [5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate

[5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate (PubChem CID 141040686) has the molecular formula C11H13F3N2O4S and a molecular weight of 326.30 g/mol. Its IUPAC name is [5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate
PubChem CID141040686
Molecular FormulaC11H13F3N2O4S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name[5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(/N=C/N(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O4S/c1-16(2)7-15-8-4-5-9(19-3)10(6-8)20-21(17,18)11(12,13)14/h4-7H,1-3H3/b15-7+
InChIKeyLHUDDGSAYBFMKZ-VIZOYTHASA-N
XLogP2.14
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 101194457
[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 134505136
(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 86674164
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
[2,5-dimethoxy-4-(4-methylsulfonyloxyphenyl)phenyl] trifluoromethanesulfonate
CID 23538226
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate
CID 91601755
(4-nitrosophenyl) trifluoromethanesulfonate
CID 174465384
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate
CID 87269860
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate
CID 101194455
(4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate
CID 118310853

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate (CID 141040686) is [5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate is COc1ccc(/N=C/N(C)C)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate?
The InChIKey is LHUDDGSAYBFMKZ-VIZOYTHASA-N. The full InChI is InChI=1S/C11H13F3N2O4S/c1-16(2)7-15-8-4-5-9(19-3)10(6-8)20-21(17,18)11(12,13)14/h4-7H,1-3H3/b15-7+.
What are the key properties of [5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate?
[5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate has a molecular weight of 326.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylaminomethylideneamino)-2-methoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 141040686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).