azanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate

C7H13FN2O3 — CID 142715817

IUPACazanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate
SMILESO=C([O-])CC1=NC(CF)COC1.[NH4+]
InChIInChI=1S/C7H10FNO3.H3N/c8-2-6-4-12-3-5(9-6)1-7(10)11;/h6H,1-4H2,(H,10,11);1H3
InChIKeyQXKUECWUKXTFRE-UHFFFAOYSA-N
MW192.19 g/mol
LogP-0.69
Rot. Bonds3

About azanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate

azanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate (PubChem CID 142715817) has the molecular formula C7H13FN2O3 and a molecular weight of 192.19 g/mol. Its IUPAC name is azanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate.

Molecular Properties

Compound Nameazanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate
PubChem CID142715817
Molecular FormulaC7H13FN2O3
Molecular Weight192.19 g/mol
Exact Mass192.09
IUPAC Nameazanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate
SMILESO=C([O-])CC1=NC(CF)COC1.[NH4+]
InChIInChI=1S/C7H10FNO3.H3N/c8-2-6-4-12-3-5(9-6)1-7(10)11;/h6H,1-4H2,(H,10,11);1H3
InChIKeyQXKUECWUKXTFRE-UHFFFAOYSA-N
XLogP-0.69
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetic acid
CID 142715818

Frequently Asked Questions

What is the IUPAC name of azanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate?
The IUPAC name of azanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate (CID 142715817) is azanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate.
What is the SMILES notation for azanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate?
The canonical SMILES for azanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate is O=C([O-])CC1=NC(CF)COC1.[NH4+].
What is the InChIKey of azanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate?
The InChIKey is QXKUECWUKXTFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FNO3.H3N/c8-2-6-4-12-3-5(9-6)1-7(10)11;/h6H,1-4H2,(H,10,11);1H3.
What are the key properties of azanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate?
azanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate has a molecular weight of 192.19 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-[3-(fluoromethyl)-3,6-dihydro-2H-1,4-oxazin-5-yl]acetate is sourced from PubChem (CID 142715817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).