2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane

C13H25F6N3O3 — CID 159496672

About 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane

2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane (PubChem CID 159496672) has the molecular formula C13H25F6N3O3 and a molecular weight of 385.35 g/mol. Its IUPAC name is 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane.

Molecular Properties

• Compound Name: 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane
• PubChem CID: 159496672
• Molecular Formula: C13H25F6N3O3
• Molecular Weight: 385.35 g/mol
• Exact Mass: 385.18
• IUPAC Name: 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane
• SMILES: C=C.CN(C)CF.C[N+](C)(CNC(=O)F)CC(=O)[O-].FCC(F)(F)F
• InChI: InChI=1S/C6H11FN2O3.C3H8FN.C2H2F4.C2H4/c1-9(2,3-5(10)11)4-8-6(7)12;1-5(2)3-4;3-1-2(4,5)6;1-2/h3-4H2,1-2H3,(H-,8,10,11,12);3H2,1-2H3;1H2;1-2H2
• InChIKey: LYWGTIZLZULVOQ-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.35
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane?

The IUPAC name of 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane (CID 159496672) is 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane.

What is the SMILES notation for 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane?

The canonical SMILES for 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane is C=C.CN(C)CF.C[N+](C)(CNC(=O)F)CC(=O)[O-].FCC(F)(F)F.

What is the InChIKey of 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane?

The InChIKey is LYWGTIZLZULVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FN2O3.C3H8FN.C2H2F4.C2H4/c1-9(2,3-5(10)11)4-8-6(7)12;1-5(2)3-4;3-1-2(4,5)6;1-2/h3-4H2,1-2H3,(H-,8,10,11,12);3H2,1-2H3;1H2;1-2H2.

What are the key properties of 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane?

2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane has a molecular weight of 385.35 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(carbonofluoridoylamino)methyl-dimethylazaniumyl]acetate;ethene;1-fluoro-N,N-dimethylmethanamine;1,1,1,2-tetrafluoroethane is sourced from PubChem (CID 159496672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).