methyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate

C8H12F3NO3 — CID 103261666

IUPACmethyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate
SMILESCOC(=O)C(C)=CCNOCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-6(7(13)14-2)3-4-12-15-5-8(9,10)11/h3,12H,4-5H2,1-2H3
InChIKeyGVHULWKDNSWGOT-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.19
Rot. Bonds5

About methyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate

methyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate (PubChem CID 103261666) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is methyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate
PubChem CID103261666
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Namemethyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate
SMILESCOC(=O)C(C)=CCNOCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-6(7(13)14-2)3-4-12-15-5-8(9,10)11/h3,12H,4-5H2,1-2H3
InChIKeyGVHULWKDNSWGOT-UHFFFAOYSA-N
XLogP1.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoate
CID 82722979
Methyl 2-methyl-4-(2,2,2-trifluoroethylamino)but-2-enoate
CID 103235332
Methyl 2-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoate
CID 103250362
Methyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate
CID 103260447
2-Methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
CID 103261616
Methyl 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate
CID 103261636
Ethyl 2-[(2,2,2-trifluoroethoxyamino)methyl]prop-2-enoate
CID 103261664
Methyl 2-methyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoate
CID 103261424
Methyl 2-methyl-4-(2-methylpropoxyamino)but-2-enoate
CID 103261608
methyl (Z)-4-(2-methoxyethoxyamino)-2-methylbut-2-enoate
CID 103261721
Methyl 4-(hydroxyamino)-2-methylbut-2-enoate
CID 103282703
methyl (Z)-4-(methoxyamino)-2-methylbut-2-enoate
CID 103729309

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate (CID 103261666) is methyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate is COC(=O)C(C)=CCNOCC(F)(F)F.
What is the InChIKey of methyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate?
The InChIKey is GVHULWKDNSWGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-6(7(13)14-2)3-4-12-15-5-8(9,10)11/h3,12H,4-5H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate?
methyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate has a molecular weight of 227.18 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoate is sourced from PubChem (CID 103261666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).