[6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate

C12H10F9NO6 — CID 134990994

IUPAC[6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate
SMILESCC1OC(OC(=O)C(F)(F)F)CC(NC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F
InChIInChI=1S/C12H10F9NO6/c1-3-6(28-9(25)12(19,20)21)4(22-7(23)10(13,14)15)2-5(26-3)27-8(24)11(16,17)18/h3-6H,2H2,1H3,(H,22,23)
InChIKeyNNJDNZHDVGVCLD-UHFFFAOYSA-N
MW435.20 g/mol
LogP1.75
Rot. Bonds3

About [6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate

[6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 134990994) has the molecular formula C12H10F9NO6 and a molecular weight of 435.20 g/mol. Its IUPAC name is [6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate
PubChem CID134990994
Molecular FormulaC12H10F9NO6
Molecular Weight435.20 g/mol
Exact Mass435.04
IUPAC Name[6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate
SMILESCC1OC(OC(=O)C(F)(F)F)CC(NC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F
InChIInChI=1S/C12H10F9NO6/c1-3-6(28-9(25)12(19,20)21)4(22-7(23)10(13,14)15)2-5(26-3)27-8(24)11(16,17)18/h3-6H,2H2,1H3,(H,22,23)
InChIKeyNNJDNZHDVGVCLD-UHFFFAOYSA-N
XLogP1.75
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3,4,6-triacetoxy-5-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]methyl acetate
CID 11037598
N-(Trifluoroacetamido)daunosamine
CID 315277
Methyl N-trifluoroacetyldaunosaminide
CID 323889
Glucose, 2-deoxy-2-(fluoroacetamido)-1,3,4,6-tetra-O-acetyl-, beta-D-
CID 215218
beta-D-Galactopyranose, 2-deoxy-2-((2-fluoroacetyl)amino)-, 1,3,4,6-tetraacetate
CID 3052159
N-(2,5-dihydroxy-6-methoxyoxan-3-yl)-2,2,2-trifluoroacetamide
CID 265572
[3,4,6-Triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 12896790
[(2S,3S,4R,5R,6R)-5-acetyloxy-6-methoxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 11132051
[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-(fluoromethyl)oxan-3-yl] acetate
CID 21731186
F-FucNAc
CID 156582326
2-acetamido-1,3,6-tri-O-acetyl-4-deoxy-4-fluoroglucopyranose
CID 164285
2-Acetamido-1,3,6-tri-O-acetyl-2,4-dideoxy-4-fluoro-D-glucopyranose
CID 9819740

Frequently Asked Questions

What is the IUPAC name of [6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate (CID 134990994) is [6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate is CC1OC(OC(=O)C(F)(F)F)CC(NC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F.
What is the InChIKey of [6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is NNJDNZHDVGVCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F9NO6/c1-3-6(28-9(25)12(19,20)21)4(22-7(23)10(13,14)15)2-5(26-3)27-8(24)11(16,17)18/h3-6H,2H2,1H3,(H,22,23).
What are the key properties of [6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate?
[6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 435.20 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-4-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyoxan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134990994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).