(7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate

C9H12F5NO4 — CID 156654243

IUPAC(7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate
SMILESFC(F)O[C@@H]1COC2(C[NH2+]C2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H11F2NO2.C2HF3O2/c8-6(9)12-5-1-7(11-2-5)3-10-4-7;3-2(4,5)1(6)7/h5-6,10H,1-4H2;(H,6,7)/t5-;/m0./s1
InChIKeyRWWPAHSHWCMFEA-JEDNCBNOSA-N
MW293.19 g/mol
LogP-1.37
Rot. Bonds2

About (7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate

(7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate (PubChem CID 156654243) has the molecular formula C9H12F5NO4 and a molecular weight of 293.19 g/mol. Its IUPAC name is (7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate
PubChem CID156654243
Molecular FormulaC9H12F5NO4
Molecular Weight293.19 g/mol
Exact Mass293.07
IUPAC Name(7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate
SMILESFC(F)O[C@@H]1COC2(C[NH2+]C2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H11F2NO2.C2HF3O2/c8-6(9)12-5-1-7(11-2-5)3-10-4-7;3-2(4,5)1(6)7/h5-6,10H,1-4H2;(H,6,7)/t5-;/m0./s1
InChIKeyRWWPAHSHWCMFEA-JEDNCBNOSA-N
XLogP-1.37
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate?
The IUPAC name of (7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate (CID 156654243) is (7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate.
What is the SMILES notation for (7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate?
The canonical SMILES for (7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate is FC(F)O[C@@H]1COC2(C[NH2+]C2)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of (7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate?
The InChIKey is RWWPAHSHWCMFEA-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H11F2NO2.C2HF3O2/c8-6(9)12-5-1-7(11-2-5)3-10-4-7;3-2(4,5)1(6)7/h5-6,10H,1-4H2;(H,6,7)/t5-;/m0./s1.
What are the key properties of (7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate?
(7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate has a molecular weight of 293.19 g/mol, XLogP of -1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(difluoromethoxy)-5-oxa-2-azoniaspiro[3.4]octane;2,2,2-trifluoroacetate is sourced from PubChem (CID 156654243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).