(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid

C7H10F3NO3 — CID 68824959

IUPAC(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
SMILESC1O[C@@H]2CN[C@H]1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C5H9NO.C2HF3O2/c1-4-3-7-5(1)2-6-4;3-2(4,5)1(6)7/h4-6H,1-3H2;(H,6,7)/t4-,5-;/m0./s1
InChIKeyHTNADLZCHIUWCO-FHAQVOQBSA-N
MW213.15 g/mol
LogP0.38
Rot. Bonds

About (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid

(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid (PubChem CID 68824959) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
PubChem CID68824959
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
SMILESC1O[C@@H]2CN[C@H]1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C5H9NO.C2HF3O2/c1-4-3-7-5(1)2-6-4;3-2(4,5)1(6)7/h4-6H,1-3H2;(H,6,7)/t4-,5-;/m0./s1
InChIKeyHTNADLZCHIUWCO-FHAQVOQBSA-N
XLogP0.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid (CID 68824959) is (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid is C1O[C@@H]2CN[C@H]1C2.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
The InChIKey is HTNADLZCHIUWCO-FHAQVOQBSA-N. The full InChI is InChI=1S/C5H9NO.C2HF3O2/c1-4-3-7-5(1)2-6-4;3-2(4,5)1(6)7/h4-6H,1-3H2;(H,6,7)/t4-,5-;/m0./s1.
What are the key properties of (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid has a molecular weight of 213.15 g/mol, XLogP of 0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68824959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).