[(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate

C12H16F3NO5 — CID 11088218

IUPAC[(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](NC(=O)C(F)(F)F)C[C@H]1OC(C)=O
InChIInChI=1S/C12H16F3NO5/c1-6(17)20-9-4-3-8(5-10(9)21-7(2)18)16-11(19)12(13,14)15/h8-10H,3-5H2,1-2H3,(H,16,19)/t8-,9+,10-/m1/s1
InChIKeyZJRCARGHZNQTLN-KXUCPTDWSA-N
MW311.26 g/mol
LogP1.08
Rot. Bonds3

About [(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate

[(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate (PubChem CID 11088218) has the molecular formula C12H16F3NO5 and a molecular weight of 311.26 g/mol. Its IUPAC name is [(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate
PubChem CID11088218
Molecular FormulaC12H16F3NO5
Molecular Weight311.26 g/mol
Exact Mass311.10
IUPAC Name[(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](NC(=O)C(F)(F)F)C[C@H]1OC(C)=O
InChIInChI=1S/C12H16F3NO5/c1-6(17)20-9-4-3-8(5-10(9)21-7(2)18)16-11(19)12(13,14)15/h8-10H,3-5H2,1-2H3,(H,16,19)/t8-,9+,10-/m1/s1
InChIKeyZJRCARGHZNQTLN-KXUCPTDWSA-N
XLogP1.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate?
The IUPAC name of [(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate (CID 11088218) is [(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate.
What is the SMILES notation for [(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate?
The canonical SMILES for [(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate is CC(=O)O[C@H]1CC[C@@H](NC(=O)C(F)(F)F)C[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate?
The InChIKey is ZJRCARGHZNQTLN-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H16F3NO5/c1-6(17)20-9-4-3-8(5-10(9)21-7(2)18)16-11(19)12(13,14)15/h8-10H,3-5H2,1-2H3,(H,16,19)/t8-,9+,10-/m1/s1.
What are the key properties of [(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate?
[(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate has a molecular weight of 311.26 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-2-acetyloxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate is sourced from PubChem (CID 11088218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).