(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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Related Compounds

3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651
1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate
CID 162509246
4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid
CID 87339303
(3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane
CID 91054044
ethyl (E)-3-amino-4,4,4-trifluoro-2-methanimidoylbut-2-enoate
CID 89323196
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate
CID 169172568
diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
CID 87855396
4-methyl-2,3-dimethylidenehexan-1-imine
CID 170635680
2-methylbutyl 2-methylidenebutanoate
CID 57090354
methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate;molecular hydrogen
CID 169172822
ethyl (2Z)-2-(4,4,4-trifluorobutan-2-yloxy)penta-2,4-dienoate
CID 130282661

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).