[(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate

C11H8F9NO7 — CID 91694977

IUPAC[(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate
SMILESCO/N=C/C(OC(=O)C(F)(F)F)C(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C11H8F9NO7/c1-25-21-2-4(27-7(23)10(15,16)17)5(28-8(24)11(18,19)20)3-26-6(22)9(12,13)14/h2,4-5H,3H2,1H3/b21-2+
InChIKeyLXLUTTKJBAJCOL-WKOHNKLBSA-N
MW437.17 g/mol
LogP1.67
Rot. Bonds7

About [(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate

[(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate (PubChem CID 91694977) has the molecular formula C11H8F9NO7 and a molecular weight of 437.17 g/mol. Its IUPAC name is [(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate
PubChem CID91694977
Molecular FormulaC11H8F9NO7
Molecular Weight437.17 g/mol
Exact Mass437.02
IUPAC Name[(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate
SMILESCO/N=C/C(OC(=O)C(F)(F)F)C(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C11H8F9NO7/c1-25-21-2-4(27-7(23)10(15,16)17)5(28-8(24)11(18,19)20)3-26-6(22)9(12,13)14/h2,4-5H,3H2,1H3/b21-2+
InChIKeyLXLUTTKJBAJCOL-WKOHNKLBSA-N
XLogP1.67
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.17
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341
ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate
CID 91695330
2-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
CID 14535336
(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate
CID 549682
[2,3,4,5-tetrakis(2,2-dimethylpropanoyloxy)-6-oxohexyl] 2,2-dimethylpropanoate
CID 71434778
[(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate
CID 91012006
2-(propylamino)butyl 2,2,2-trifluoroacetate
CID 82532524
[(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate
CID 118688985
(2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate
CID 174931876
[(2R,3R,4R,5E)-1-carboxyoxy-4-fluoro-2-hydroxy-5-methoxyiminopentan-3-yl] hydrogen carbonate
CID 118108815
1-fluoropropyl 2,2,2-trifluoroacetate
CID 151523530
(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate
CID 87865006

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate (CID 91694977) is [(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate is CO/N=C/C(OC(=O)C(F)(F)F)C(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F.
What is the InChIKey of [(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate?
The InChIKey is LXLUTTKJBAJCOL-WKOHNKLBSA-N. The full InChI is InChI=1S/C11H8F9NO7/c1-25-21-2-4(27-7(23)10(15,16)17)5(28-8(24)11(18,19)20)3-26-6(22)9(12,13)14/h2,4-5H,3H2,1H3/b21-2+.
What are the key properties of [(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate?
[(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate has a molecular weight of 437.17 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91694977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).