2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate

C13H16F7NO4 — CID 170638932

IUPAC2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate
SMILESC=C(C)C(=O)OCC[N+](C)(CC(=O)[O-])CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F7NO4/c1-8(2)10(24)25-5-4-21(3,6-9(22)23)7-11(14,15)12(16,17)13(18,19)20/h1,4-7H2,2-3H3
InChIKeyJXOFOQWXBYCOFY-UHFFFAOYSA-N
MW383.26 g/mol
LogP1.14
Rot. Bonds9

About 2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate

2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate (PubChem CID 170638932) has the molecular formula C13H16F7NO4 and a molecular weight of 383.26 g/mol. Its IUPAC name is 2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate
PubChem CID170638932
Molecular FormulaC13H16F7NO4
Molecular Weight383.26 g/mol
Exact Mass383.10
IUPAC Name2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate
SMILESC=C(C)C(=O)OCC[N+](C)(CC(=O)[O-])CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F7NO4/c1-8(2)10(24)25-5-4-21(3,6-9(22)23)7-11(14,15)12(16,17)13(18,19)20/h1,4-7H2,2-3H3
InChIKeyJXOFOQWXBYCOFY-UHFFFAOYSA-N
XLogP1.14
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4,4,4-heptafluorobutyl-methyl-(3-methylbut-2-enyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
CID 175967695
methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium
CID 175967692
diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
CID 159178640
methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 87308313
(1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 170638923
[3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
CID 135351657
[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate
CID 2776206
2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl 2-methylprop-2-enoate
CID 175028750
butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 172780069
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 170852384
3,3,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 2-methylprop-2-enoate
CID 122657835
2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate?
The IUPAC name of 2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate (CID 170638932) is 2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate.
What is the SMILES notation for 2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate?
The canonical SMILES for 2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate is C=C(C)C(=O)OCC[N+](C)(CC(=O)[O-])CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate?
The InChIKey is JXOFOQWXBYCOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F7NO4/c1-8(2)10(24)25-5-4-21(3,6-9(22)23)7-11(14,15)12(16,17)13(18,19)20/h1,4-7H2,2-3H3.
What are the key properties of 2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate?
2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate has a molecular weight of 383.26 g/mol, XLogP of 1.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate is sourced from PubChem (CID 170638932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).