2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine

C12H25F4N3O3 — CID 158647823

IUPAC2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine
SMILESCN(C)CF.C[N+](C)(CCCNC(=O)F)CC(=O)[O-].FCF
InChIInChI=1S/C8H15FN2O3.C3H8FN.CH2F2/c1-11(2,6-7(12)13)5-3-4-10-8(9)14;1-5(2)3-4;2-1-3/h3-6H2,1-2H3,(H-,10,12,13,14);3H2,1-2H3;1H2
InChIKeyIBEKYZYAQJHKHM-UHFFFAOYSA-N
MW335.34 g/mol
LogP0.24
Rot. Bonds7

About 2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine

2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine (PubChem CID 158647823) has the molecular formula C12H25F4N3O3 and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine.

Molecular Properties

Compound Name2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine
PubChem CID158647823
Molecular FormulaC12H25F4N3O3
Molecular Weight335.34 g/mol
Exact Mass335.18
IUPAC Name2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine
SMILESCN(C)CF.C[N+](C)(CCCNC(=O)F)CC(=O)[O-].FCF
InChIInChI=1S/C8H15FN2O3.C3H8FN.CH2F2/c1-11(2,6-7(12)13)5-3-4-10-8(9)14;1-5(2)3-4;2-1-3/h3-6H2,1-2H3,(H-,10,12,13,14);3H2,1-2H3;1H2
InChIKeyIBEKYZYAQJHKHM-UHFFFAOYSA-N
XLogP0.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate
CID 177439210
2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
CID 76962055
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate
CID 139608124
2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate
CID 139603346
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 89186109
2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate
CID 138394292
3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium
CID 134504205
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate
CID 159285219
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium
CID 139878263
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride
CID 139878262

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine?
The IUPAC name of 2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine (CID 158647823) is 2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine.
What is the SMILES notation for 2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine?
The canonical SMILES for 2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine is CN(C)CF.C[N+](C)(CCCNC(=O)F)CC(=O)[O-].FCF.
What is the InChIKey of 2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine?
The InChIKey is IBEKYZYAQJHKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FN2O3.C3H8FN.CH2F2/c1-11(2,6-7(12)13)5-3-4-10-8(9)14;1-5(2)3-4;2-1-3/h3-6H2,1-2H3,(H-,10,12,13,14);3H2,1-2H3;1H2.
What are the key properties of 2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine?
2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine has a molecular weight of 335.34 g/mol, XLogP of 0.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine is sourced from PubChem (CID 158647823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).