2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C8H12F3NO3 — CID 131731278

IUPAC2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESC1CNC2(C1)COC2.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO.C2HF3O2/c1-2-6(7-3-1)4-8-5-6;3-2(4,5)1(6)7/h7H,1-5H2;(H,6,7)
InChIKeyKAWIHJONLNBKEY-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.77
Rot. Bonds

About 2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 131731278) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID131731278
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESC1CNC2(C1)COC2.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO.C2HF3O2/c1-2-6(7-3-1)4-8-5-6;3-2(4,5)1(6)7/h7H,1-5H2;(H,6,7)
InChIKeyKAWIHJONLNBKEY-UHFFFAOYSA-N
XLogP0.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Oxa-5-azaspiro(3.4)octane oxalate
CID 72207353
7-Oxa-1-azaspiro[4.4]nonane 2,2,2-trifluoroacetate
CID 73554380
(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 118295093
1-Oxa-6-azaspiro[3.4]octane 2,2,2-trifluoroacetate
CID 72208136
7,7-Difluoro-2-oxa-5-azaspiro[3.4]octane
CID 168028796
8,8-Difluoro-2-oxa-5-azaspiro[3.4]octane
CID 177791508

Frequently Asked Questions

What is the IUPAC name of 2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 131731278) is 2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is C1CNC2(C1)COC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is KAWIHJONLNBKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C2HF3O2/c1-2-6(7-3-1)4-8-5-6;3-2(4,5)1(6)7/h7H,1-5H2;(H,6,7).
What are the key properties of 2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 227.18 g/mol, XLogP of 0.77, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-5-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131731278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).