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

C8H17FNO2+ — CID 146629332

IUPACfluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium
SMILESCOC(=O)C(C)C[N+](C)(C)CF
InChIInChI=1S/C8H17FNO2/c1-7(8(11)12-4)5-10(2,3)6-9/h7H,5-6H2,1-4H3/q+1
InChIKeyQRTJMFBMWMSNKG-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.80
Rot. Bonds4

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

fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium (PubChem CID 146629332) has the molecular formula C8H17FNO2+ and a molecular weight of 178.23 g/mol. Its IUPAC name is fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium.

Molecular Properties

Compound Namefluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium
PubChem CID146629332
Molecular FormulaC8H17FNO2+
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Namefluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium
SMILESCOC(=O)C(C)C[N+](C)(C)CF
InChIInChI=1S/C8H17FNO2/c1-7(8(11)12-4)5-10(2,3)6-9/h7H,5-6H2,1-4H3/q+1
InChIKeyQRTJMFBMWMSNKG-UHFFFAOYSA-N
XLogP0.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium?
The IUPAC name of fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium (CID 146629332) is fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium.
What is the SMILES notation for fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium?
The canonical SMILES for fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium is COC(=O)C(C)C[N+](C)(C)CF.
What is the InChIKey of fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium?
The InChIKey is QRTJMFBMWMSNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FNO2/c1-7(8(11)12-4)5-10(2,3)6-9/h7H,5-6H2,1-4H3/q+1.
What are the key properties of fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium?
fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium has a molecular weight of 178.23 g/mol, XLogP of 0.80, 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 is sourced from PubChem (CID 146629332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).