3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium

C8H11F3NO3+ — CID 148849690

IUPAC3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium
SMILESC/C(=C\C(=O)NCCC(=O)[OH2+])C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-5(8(9,10)11)4-6(13)12-3-2-7(14)15/h4H,2-3H2,1H3,(H,12,13)(H,14,15)/p+1/b5-4+
InChIKeyOXEOWVDRGHXJLP-SNAWJCMRSA-O
MW226.17 g/mol
LogP0.25
Rot. Bonds4

About 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium

3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium (PubChem CID 148849690) has the molecular formula C8H11F3NO3+ and a molecular weight of 226.17 g/mol. Its IUPAC name is 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium.

Molecular Properties

Compound Name3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium
PubChem CID148849690
Molecular FormulaC8H11F3NO3+
Molecular Weight226.17 g/mol
Exact Mass226.07
IUPAC Name3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium
SMILESC/C(=C\C(=O)NCCC(=O)[OH2+])C(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-5(8(9,10)11)4-6(13)12-3-2-7(14)15/h4H,2-3H2,1H3,(H,12,13)(H,14,15)/p+1/b5-4+
InChIKeyOXEOWVDRGHXJLP-SNAWJCMRSA-O
XLogP0.25
TPSA69.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium?
The IUPAC name of 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium (CID 148849690) is 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium.
What is the SMILES notation for 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium?
The canonical SMILES for 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium is C/C(=C\C(=O)NCCC(=O)[OH2+])C(F)(F)F.
What is the InChIKey of 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium?
The InChIKey is OXEOWVDRGHXJLP-SNAWJCMRSA-O. The full InChI is InChI=1S/C8H10F3NO3/c1-5(8(9,10)11)4-6(13)12-3-2-7(14)15/h4H,2-3H2,1H3,(H,12,13)(H,14,15)/p+1/b5-4+.
What are the key properties of 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium?
3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium has a molecular weight of 226.17 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium is sourced from PubChem (CID 148849690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).