2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate

C10H14F5NO4 — CID 140799737

IUPAC2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate
SMILESC[N+](C)(CCCOC(=O)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C10H14F5NO4/c1-16(2,6-7(17)18)4-3-5-20-8(19)9(11,12)10(13,14)15/h3-6H2,1-2H3
InChIKeyGTMYIJGFEVEPOM-UHFFFAOYSA-N
MW307.22 g/mol
LogP-0.06
Rot. Bonds7

About 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate

2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate (PubChem CID 140799737) has the molecular formula C10H14F5NO4 and a molecular weight of 307.22 g/mol. Its IUPAC name is 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate
PubChem CID140799737
Molecular FormulaC10H14F5NO4
Molecular Weight307.22 g/mol
Exact Mass307.08
IUPAC Name2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate
SMILESC[N+](C)(CCCOC(=O)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C10H14F5NO4/c1-16(2,6-7(17)18)4-3-5-20-8(19)9(11,12)10(13,14)15/h3-6H2,1-2H3
InChIKeyGTMYIJGFEVEPOM-UHFFFAOYSA-N
XLogP-0.06
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sarcosine, n-pentafluoropropionyl-, propyl ester
CID 91730517
2-(Diethylamino)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 57824068
(Ethylazanediyl)bis(ethane-2,1-diyl) bis(2,2,3,3,3-pentafluoropropanoate)
CID 91738534
(Butylazanediyl)bis(ethane-2,1-diyl) bis(2,2,2-trifluoroacetate)
CID 91717616
Ethyldiethanolamine bis(heptafluorobutyrate)
CID 91741522
(Butylazanediyl)bis(ethane-2,1-diyl) bis(2,2,3,3,3-pentafluoropropanoate)
CID 91744928
2,2,2-Trifluoroethyl 2-[bis[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate
CID 59012966
2,2,2-Trifluoroethyl 3-[bis[3-oxo-3-(2,2,2-trifluoroethoxy)propyl]amino]propanoate
CID 59013006
2,2,3,3,3-Pentafluoropropyl 3-(diethylamino)propanoate
CID 59204036
2,2,3,3,3-Pentafluoropropyl 3-(dipropylamino)propanoate
CID 59204122
2-(Dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 59383781
2,2-Difluoropropyl 2-[ethyl(2,2,2-trifluoroethyl)amino]acetate
CID 118029370

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate (CID 140799737) is 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate is C[N+](C)(CCCOC(=O)C(F)(F)C(F)(F)F)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate?
The InChIKey is GTMYIJGFEVEPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F5NO4/c1-16(2,6-7(17)18)4-3-5-20-8(19)9(11,12)10(13,14)15/h3-6H2,1-2H3.
What are the key properties of 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate?
2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate has a molecular weight of 307.22 g/mol, XLogP of -0.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate is sourced from PubChem (CID 140799737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).