ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane

C13H22F3NO2 — CID 143575654

IUPACethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane
SMILESC/C=C(C(=O)OCC)\C(=N\C)C(F)(F)F.CC(C)C
InChIInChI=1S/C9H12F3NO2.C4H10/c1-4-6(8(14)15-5-2)7(13-3)9(10,11)12;1-4(2)3/h4H,5H2,1-3H3;4H,1-3H3/b6-4+,13-7-;
InChIKeyRYLDWBVVTNUMNB-JTGNPJFOSA-N
MW281.32 g/mol
LogP3.79
Rot. Bonds3

About ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane

ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane (PubChem CID 143575654) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane.

Molecular Properties

Compound Nameethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane
PubChem CID143575654
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Nameethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane
SMILESC/C=C(C(=O)OCC)\C(=N\C)C(F)(F)F.CC(C)C
InChIInChI=1S/C9H12F3NO2.C4H10/c1-4-6(8(14)15-5-2)7(13-3)9(10,11)12;1-4(2)3/h4H,5H2,1-3H3;4H,1-3H3/b6-4+,13-7-;
InChIKeyRYLDWBVVTNUMNB-JTGNPJFOSA-N
XLogP3.79
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
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

ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-(1-methoxypropan-2-ylimino)butanoate
CID 174139166
ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate
CID 46222834
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
ethyl 2-(aminomethylidene)-3-(2,2-dimethylpropylimino)-4,4,4-trifluorobutanoate
CID 174139191
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-hydroxy-2-methylpropyl)iminobutanoate
CID 169213537
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
ethyl (2Z)-2-ethylidene-3-oxopentanoate
CID 58198751
ethyl 4,4,4-trifluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 74965881
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate
CID 169213573
ethyl 3-amino-4,4,4-trifluoro-2-(2-methylpropyliminomethyl)but-2-enoate
CID 143575663
ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane?
The IUPAC name of ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane (CID 143575654) is ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane.
What is the SMILES notation for ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane?
The canonical SMILES for ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane is C/C=C(C(=O)OCC)\C(=N\C)C(F)(F)F.CC(C)C.
What is the InChIKey of ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane?
The InChIKey is RYLDWBVVTNUMNB-JTGNPJFOSA-N. The full InChI is InChI=1S/C9H12F3NO2.C4H10/c1-4-6(8(14)15-5-2)7(13-3)9(10,11)12;1-4(2)3/h4H,5H2,1-3H3;4H,1-3H3/b6-4+,13-7-;.
What are the key properties of ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane?
ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane has a molecular weight of 281.32 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate;2-methylpropane is sourced from PubChem (CID 143575654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).