(1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C11H17F3NO4+ — CID 170638923

IUPAC(1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)C(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-7(2)10(18)19-6-5-15(3,4)8(9(16)17)11(12,13)14/h8H,1,5-6H2,2-4H3/p+1
InChIKeyXIDPNUPVYFSUQT-UHFFFAOYSA-O
MW284.25 g/mol
LogP1.20
Rot. Bonds6

About (1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

(1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 170638923) has the molecular formula C11H17F3NO4+ and a molecular weight of 284.25 g/mol. Its IUPAC name is (1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Name(1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID170638923
Molecular FormulaC11H17F3NO4+
Molecular Weight284.25 g/mol
Exact Mass284.11
IUPAC Name(1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)C(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-7(2)10(18)19-6-5-15(3,4)8(9(16)17)11(12,13)14/h8H,1,5-6H2,2-4H3/p+1
InChIKeyXIDPNUPVYFSUQT-UHFFFAOYSA-O
XLogP1.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489
diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
CID 159178640
chloroethane;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 19391993
methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]-(2,2,2-trifluoroethyl)azanium
CID 175967692
(3-methoxy-1-phosphonopropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 90269140
2-[2,2,3,3,4,4,4-heptafluorobutyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]acetate
CID 170638932
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 54307491
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 87942393
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
bis(trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium) dichloride
CID 174680654
2-(3,3,3-trifluoropropanoyloxy)ethyl 2-methylprop-2-enoate
CID 87414433

Frequently Asked Questions

What is the IUPAC name of (1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of (1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 170638923) is (1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for (1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for (1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCC[N+](C)(C)C(C(=O)O)C(F)(F)F.
What is the InChIKey of (1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is XIDPNUPVYFSUQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16F3NO4/c1-7(2)10(18)19-6-5-15(3,4)8(9(16)17)11(12,13)14/h8H,1,5-6H2,2-4H3/p+1.
What are the key properties of (1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
(1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 284.25 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-2,2,2-trifluoroethyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 170638923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).