2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide

C8H15FINO4 — CID 174163209

IUPAC2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide
SMILESC[NH+](CF)CCOC(=O)CCC(=O)O.[I-]
InChIInChI=1S/C8H14FNO4.HI/c1-10(6-9)4-5-14-8(13)3-2-7(11)12;/h2-6H2,1H3,(H,11,12);1H
InChIKeySLUIJUZIWXSQKT-UHFFFAOYSA-N
MW335.11 g/mol
LogP-4.16
Rot. Bonds7

About 2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide

2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide (PubChem CID 174163209) has the molecular formula C8H15FINO4 and a molecular weight of 335.11 g/mol. Its IUPAC name is 2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide.

Molecular Properties

Compound Name2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide
PubChem CID174163209
Molecular FormulaC8H15FINO4
Molecular Weight335.11 g/mol
Exact Mass335.00
IUPAC Name2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide
SMILESC[NH+](CF)CCOC(=O)CCC(=O)O.[I-]
InChIInChI=1S/C8H14FNO4.HI/c1-10(6-9)4-5-14-8(13)3-2-7(11)12;/h2-6H2,1H3,(H,11,12);1H
InChIKeySLUIJUZIWXSQKT-UHFFFAOYSA-N
XLogP-4.16
TPSA68.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.11
LogP ≤ 5-4.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromoethoxy)-4-oxobutanoic acid
CID 3289614
4,7,10-trioxo-10-propoxydecanoic acid
CID 171812986
butanedioic acid;difluoromethane
CID 159584710
4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid
CID 59383186
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
4-[2-(dimethylazaniumyl)ethoxy]-4-oxobutanoate
CID 59133643
4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate
CID 160907308
CID 172796550
CID 172796550
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
4-oxo-4-[4-(4-propoxybutoxy)butoxy]butanoic acid
CID 87460185

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide?
The IUPAC name of 2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide (CID 174163209) is 2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide.
What is the SMILES notation for 2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide?
The canonical SMILES for 2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide is C[NH+](CF)CCOC(=O)CCC(=O)O.[I-].
What is the InChIKey of 2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide?
The InChIKey is SLUIJUZIWXSQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO4.HI/c1-10(6-9)4-5-14-8(13)3-2-7(11)12;/h2-6H2,1H3,(H,11,12);1H.
What are the key properties of 2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide?
2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide has a molecular weight of 335.11 g/mol, XLogP of -4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypropanoyloxy)ethyl-(fluoromethyl)-methylazanium iodide is sourced from PubChem (CID 174163209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).