fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide

C8H17FINO2 — CID 146629331

IUPACfluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide
SMILESCOC(=O)C(C)C[N+](C)(C)CF.[I-]
InChIInChI=1S/C8H17FNO2.HI/c1-7(8(11)12-4)5-10(2,3)6-9;/h7H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyXRIIPQVZENWZII-UHFFFAOYSA-M
MW305.13 g/mol
LogP-2.20
Rot. Bonds4

About fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide

fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide (PubChem CID 146629331) has the molecular formula C8H17FINO2 and a molecular weight of 305.13 g/mol. Its IUPAC name is fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide.

Molecular Properties

Compound Namefluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide
PubChem CID146629331
Molecular FormulaC8H17FINO2
Molecular Weight305.13 g/mol
Exact Mass305.03
IUPAC Namefluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide
SMILESCOC(=O)C(C)C[N+](C)(C)CF.[I-]
InChIInChI=1S/C8H17FNO2.HI/c1-7(8(11)12-4)5-10(2,3)6-9;/h7H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyXRIIPQVZENWZII-UHFFFAOYSA-M
XLogP-2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 5-2.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

methyl (2S)-3-fluorosulfonyl-2-methylpropanoate
CID 124709340
[(2R)-3-methoxy-2-methyl-3-oxopropyl]azanium
CID 51704146
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
zinc methyl (2R)-3-bromo-2-methylpropanoate
CID 175736425
methyl (2S)-3-bromo-2-methylpropanoate;zinc
CID 158954995
dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate
CID 163588468
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
methyl 7-amino-7-imino-2-methylheptanoate
CID 58186401
methyl (2S,9S)-2,10-dimethyl-9-(trifluoromethyl)undecanoate
CID 131982827
methyl 5-(fluoromethyl)-2-methyloctanoate
CID 163222949

Frequently Asked Questions

What is the IUPAC name of fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide?
The IUPAC name of fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide (CID 146629331) is fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide.
What is the SMILES notation for fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide?
The canonical SMILES for fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide is COC(=O)C(C)C[N+](C)(C)CF.[I-].
What is the InChIKey of fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide?
The InChIKey is XRIIPQVZENWZII-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17FNO2.HI/c1-7(8(11)12-4)5-10(2,3)6-9;/h7H,5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide?
fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide has a molecular weight of 305.13 g/mol, XLogP of -2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide is sourced from PubChem (CID 146629331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).