[2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate

C17H22F3NO4S — CID 166437462

IUPAC[2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate
SMILESC=C(CCCCCC)C(=O)N(C)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H22F3NO4S/c1-4-5-6-7-10-13(2)16(22)21(3)14-11-8-9-12-15(14)25-26(23,24)17(18,19)20/h8-9,11-12H,2,4-7,10H2,1,3H3
InChIKeyLFMORAPVONDWSL-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.40
Rot. Bonds9

About [2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate

[2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate (PubChem CID 166437462) has the molecular formula C17H22F3NO4S and a molecular weight of 393.43 g/mol. Its IUPAC name is [2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate
PubChem CID166437462
Molecular FormulaC17H22F3NO4S
Molecular Weight393.43 g/mol
Exact Mass393.12
IUPAC Name[2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate
SMILESC=C(CCCCCC)C(=O)N(C)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H22F3NO4S/c1-4-5-6-7-10-13(2)16(22)21(3)14-11-8-9-12-15(14)25-26(23,24)17(18,19)20/h8-9,11-12H,2,4-7,10H2,1,3H3
InChIKeyLFMORAPVONDWSL-UHFFFAOYSA-N
XLogP4.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate
CID 134851775
[2-[[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enoyl]-methylamino]phenyl] trifluoromethanesulfonate
CID 10885148
2-methylidene-N-octyl-N-phenylundecanamide
CID 54081211
(2-butylsulfanylphenyl) trifluoromethanesulfonate
CID 162535472
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
N,N-dimethyl-2-methylidenedodecanamide
CID 88681161
phenyl 2-methylidenenonanoate
CID 102083402
methyl-(2-methylsulfonyloxyphenyl)carbamic acid
CID 154249562
N-methyl-N-(2-phenoxyphenyl)pentanamide
CID 60606428
N,2-dimethyl-N-phenylprop-2-enamide;tridecane
CID 91328548
phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium
CID 11734896
methyl 2-[methyl(3-oxododecanoyl)amino]benzoate
CID 87566674

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate (CID 166437462) is [2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate is C=C(CCCCCC)C(=O)N(C)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate?
The InChIKey is LFMORAPVONDWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO4S/c1-4-5-6-7-10-13(2)16(22)21(3)14-11-8-9-12-15(14)25-26(23,24)17(18,19)20/h8-9,11-12H,2,4-7,10H2,1,3H3.
What are the key properties of [2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate?
[2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate has a molecular weight of 393.43 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 166437462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).