(4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate

C9H12F3NO2 — CID 170018740

IUPAC(4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate
SMILES[H]/N=C/C(=C)C(=O)OCC(C)CC(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-6(3-9(10,11)12)5-15-8(14)7(2)4-13/h4,6,13H,2-3,5H2,1H3/b13-4+
InChIKeyLPGJFPQHRWVJJF-YIXHJXPBSA-N
MW223.19 g/mol
LogP2.32
Rot. Bonds5

About (4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate

(4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate (PubChem CID 170018740) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is (4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate.

Molecular Properties

Compound Name(4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate
PubChem CID170018740
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name(4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate
SMILES[H]/N=C/C(=C)C(=O)OCC(C)CC(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-6(3-9(10,11)12)5-15-8(14)7(2)4-13/h4,6,13H,2-3,5H2,1H3/b13-4+
InChIKeyLPGJFPQHRWVJJF-YIXHJXPBSA-N
XLogP2.32
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate?
The IUPAC name of (4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate (CID 170018740) is (4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate.
What is the SMILES notation for (4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate?
The canonical SMILES for (4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate is [H]/N=C/C(=C)C(=O)OCC(C)CC(F)(F)F.
What is the InChIKey of (4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate?
The InChIKey is LPGJFPQHRWVJJF-YIXHJXPBSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-6(3-9(10,11)12)5-15-8(14)7(2)4-13/h4,6,13H,2-3,5H2,1H3/b13-4+.
What are the key properties of (4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate?
(4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate has a molecular weight of 223.19 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-2-methylbutyl) 2-methanimidoylprop-2-enoate is sourced from PubChem (CID 170018740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).