[2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate

C11H11F6NO5 — CID 121325463

IUPAC[2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
SMILESC=C(C)C(=O)NC(COC(=O)C(F)(F)F)COC(=O)C(F)(F)F
InChIInChI=1S/C11H11F6NO5/c1-5(2)7(19)18-6(3-22-8(20)10(12,13)14)4-23-9(21)11(15,16)17/h6H,1,3-4H2,2H3,(H,18,19)
InChIKeyOMPUOXIZABBMQF-UHFFFAOYSA-N
MW351.20 g/mol
LogP1.26
Rot. Bonds6

About [2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate

[2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate (PubChem CID 121325463) has the molecular formula C11H11F6NO5 and a molecular weight of 351.20 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
PubChem CID121325463
Molecular FormulaC11H11F6NO5
Molecular Weight351.20 g/mol
Exact Mass351.05
IUPAC Name[2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
SMILESC=C(C)C(=O)NC(COC(=O)C(F)(F)F)COC(=O)C(F)(F)F
InChIInChI=1S/C11H11F6NO5/c1-5(2)7(19)18-6(3-22-8(20)10(12,13)14)4-23-9(21)11(15,16)17/h6H,1,3-4H2,2H3,(H,18,19)
InChIKeyOMPUOXIZABBMQF-UHFFFAOYSA-N
XLogP1.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2,2,2-Trifluoroethyl 2-(2-methylprop-2-enoylamino)acetate
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2-(2-Methylprop-2-enoylamino)ethyl acetate
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ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate
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2-(2-Methylprop-2-enoylamino)ethyl propanoate
CID 154104323
[2-(2-Methylprop-2-enoylamino)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
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Ethyl 2-(2-methylprop-2-enoylamino)propanoate
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CID 102242623

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate (CID 121325463) is [2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate is C=C(C)C(=O)NC(COC(=O)C(F)(F)F)COC(=O)C(F)(F)F.
What is the InChIKey of [2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate?
The InChIKey is OMPUOXIZABBMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6NO5/c1-5(2)7(19)18-6(3-22-8(20)10(12,13)14)4-23-9(21)11(15,16)17/h6H,1,3-4H2,2H3,(H,18,19).
What are the key properties of [2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate?
[2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate has a molecular weight of 351.20 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylprop-2-enoylamino)-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 121325463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).