[[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate

C7H10F3NO3 — CID 89421166

IUPAC[[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate
SMILESO=C(ON[C@H]1CCCOC1)C(F)(F)F
InChIInChI=1S/C7H10F3NO3/c8-7(9,10)6(12)14-11-5-2-1-3-13-4-5/h5,11H,1-4H2/t5-/m0/s1
InChIKeyIAPFTTKMPWYNLX-YFKPBYRVSA-N
MW213.15 g/mol
LogP0.78
Rot. Bonds2

About [[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate

[[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate (PubChem CID 89421166) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is [[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate
PubChem CID89421166
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name[[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate
SMILESO=C(ON[C@H]1CCCOC1)C(F)(F)F
InChIInChI=1S/C7H10F3NO3/c8-7(9,10)6(12)14-11-5-2-1-3-13-4-5/h5,11H,1-4H2/t5-/m0/s1
InChIKeyIAPFTTKMPWYNLX-YFKPBYRVSA-N
XLogP0.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate (CID 89421166) is [[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate is O=C(ON[C@H]1CCCOC1)C(F)(F)F.
What is the InChIKey of [[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate?
The InChIKey is IAPFTTKMPWYNLX-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10F3NO3/c8-7(9,10)6(12)14-11-5-2-1-3-13-4-5/h5,11H,1-4H2/t5-/m0/s1.
What are the key properties of [[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate?
[[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate has a molecular weight of 213.15 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S)-oxan-3-yl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89421166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).