2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene

C13H21F6N3O3 — CID 158733323

IUPAC2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene
SMILESC=C.CN(C)C(F)(F)C(F)(C(=O)NC[N+](C)(C)CC(=O)[O-])C(F)(F)F
InChIInChI=1S/C11H17F6N3O3.C2H4/c1-19(2)11(16,17)9(12,10(13,14)15)8(23)18-6-20(3,4)5-7(21)22;1-2/h5-6H2,1-4H3,(H-,18,21,22,23);1-2H2
InChIKeyILJDIZFQQHHOOQ-UHFFFAOYSA-N
MW381.32 g/mol
LogP0.11
Rot. Bonds7

About 2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene

2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene (PubChem CID 158733323) has the molecular formula C13H21F6N3O3 and a molecular weight of 381.32 g/mol. Its IUPAC name is 2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene.

Molecular Properties

Compound Name2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene
PubChem CID158733323
Molecular FormulaC13H21F6N3O3
Molecular Weight381.32 g/mol
Exact Mass381.15
IUPAC Name2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene
SMILESC=C.CN(C)C(F)(F)C(F)(C(=O)NC[N+](C)(C)CC(=O)[O-])C(F)(F)F
InChIInChI=1S/C11H17F6N3O3.C2H4/c1-19(2)11(16,17)9(12,10(13,14)15)8(23)18-6-20(3,4)5-7(21)22;1-2/h5-6H2,1-4H3,(H-,18,21,22,23);1-2H2
InChIKeyILJDIZFQQHHOOQ-UHFFFAOYSA-N
XLogP0.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene?
The IUPAC name of 2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene (CID 158733323) is 2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene.
What is the SMILES notation for 2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene?
The canonical SMILES for 2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene is C=C.CN(C)C(F)(F)C(F)(C(=O)NC[N+](C)(C)CC(=O)[O-])C(F)(F)F.
What is the InChIKey of 2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene?
The InChIKey is ILJDIZFQQHHOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F6N3O3.C2H4/c1-19(2)11(16,17)9(12,10(13,14)15)8(23)18-6-20(3,4)5-7(21)22;1-2/h5-6H2,1-4H3,(H-,18,21,22,23);1-2H2.
What are the key properties of 2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene?
2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene has a molecular weight of 381.32 g/mol, XLogP of 0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[dimethylamino(difluoro)methyl]-2,3,3,3-tetrafluoropropanoyl]amino]methyl-dimethylazaniumyl]acetate;ethene is sourced from PubChem (CID 158733323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).