[(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate

C11H12ClF6NO4 — CID 88617038

IUPAC[(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H]1O[C@@H](Cl)C[C@@H](CNC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C11H12ClF6NO4/c1-4-7(23-9(21)11(16,17)18)5(2-6(12)22-4)3-19-8(20)10(13,14)15/h4-7H,2-3H2,1H3,(H,19,20)/t4-,5-,6+,7-/m0/s1
InChIKeyMYEKJXAFVDRZPP-YTLHQDLWSA-N
MW371.66 g/mol
LogP2.13
Rot. Bonds3

About [(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate

[(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 88617038) has the molecular formula C11H12ClF6NO4 and a molecular weight of 371.66 g/mol. Its IUPAC name is [(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate
PubChem CID88617038
Molecular FormulaC11H12ClF6NO4
Molecular Weight371.66 g/mol
Exact Mass371.04
IUPAC Name[(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H]1O[C@@H](Cl)C[C@@H](CNC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C11H12ClF6NO4/c1-4-7(23-9(21)11(16,17)18)5(2-6(12)22-4)3-19-8(20)10(13,14)15/h4-7H,2-3H2,1H3,(H,19,20)/t4-,5-,6+,7-/m0/s1
InChIKeyMYEKJXAFVDRZPP-YTLHQDLWSA-N
XLogP2.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.66
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate (CID 88617038) is [(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate is C[C@@H]1O[C@@H](Cl)C[C@@H](CNC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F.
What is the InChIKey of [(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is MYEKJXAFVDRZPP-YTLHQDLWSA-N. The full InChI is InChI=1S/C11H12ClF6NO4/c1-4-7(23-9(21)11(16,17)18)5(2-6(12)22-4)3-19-8(20)10(13,14)15/h4-7H,2-3H2,1H3,(H,19,20)/t4-,5-,6+,7-/m0/s1.
What are the key properties of [(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate?
[(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 371.66 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6S)-6-chloro-2-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 88617038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).