2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate

C12H11F8NO4 — CID 91748429

IUPAC2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCC(C)=CC(=O)N(CC(=O)OCC(F)(F)F)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F8NO4/c1-6(2)3-7(22)21(4-8(23)25-5-10(13,14)15)9(24)11(16,17)12(18,19)20/h3H,4-5H2,1-2H3
InChIKeyIKVUIVMODUOYBG-UHFFFAOYSA-N
MW385.21 g/mol
LogP2.61
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate

2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (PubChem CID 91748429) has the molecular formula C12H11F8NO4 and a molecular weight of 385.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
PubChem CID91748429
Molecular FormulaC12H11F8NO4
Molecular Weight385.21 g/mol
Exact Mass385.06
IUPAC Name2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCC(C)=CC(=O)N(CC(=O)OCC(F)(F)F)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F8NO4/c1-6(2)3-7(22)21(4-8(23)25-5-10(13,14)15)9(24)11(16,17)12(18,19)20/h3H,4-5H2,1-2H3
InChIKeyIKVUIVMODUOYBG-UHFFFAOYSA-N
XLogP2.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (CID 91748429) is 2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is CC(C)=CC(=O)N(CC(=O)OCC(F)(F)F)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The InChIKey is IKVUIVMODUOYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F8NO4/c1-6(2)3-7(22)21(4-8(23)25-5-10(13,14)15)9(24)11(16,17)12(18,19)20/h3H,4-5H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate has a molecular weight of 385.21 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[3-methylbut-2-enoyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is sourced from PubChem (CID 91748429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).