2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid

C8H12F3NO3 — CID 103261644

IUPAC2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
SMILESCCC(=CCNOCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-2-6(7(13)14)3-4-12-15-5-8(9,10)11/h3,12H,2,4-5H2,1H3,(H,13,14)
InChIKeyWFOBFRQZQGYMRK-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.49
Rot. Bonds6

About 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid

2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid (PubChem CID 103261644) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
PubChem CID103261644
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
SMILESCCC(=CCNOCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-2-6(7(13)14)3-4-12-15-5-8(9,10)11/h3,12H,2,4-5H2,1H3,(H,13,14)
InChIKeyWFOBFRQZQGYMRK-UHFFFAOYSA-N
XLogP1.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Prop-2-en-1-amine;5,5,5-trifluoro-2-methylpent-2-enoic acid
CID 174699092
2-Ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235316
2-Ethyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250342
4-(2,2-Difluoroethylamino)-2-ethylbut-2-enoic acid
CID 103260429
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
4-[(2,2-Difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid
CID 106178193
2-Ethyl-4-(methoxyamino)but-2-enoic acid
CID 103254318
(Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid
CID 103254509
2-Ethyl-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid
CID 103261405
2-Ethyl-4-(2-methylpropoxyamino)but-2-enoic acid
CID 103261588
2-Ethyl-4-(2-methoxyethoxyamino)but-2-enoic acid
CID 103261701

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid (CID 103261644) is 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid is CCC(=CCNOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
The InChIKey is WFOBFRQZQGYMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-2-6(7(13)14)3-4-12-15-5-8(9,10)11/h3,12H,2,4-5H2,1H3,(H,13,14).
What are the key properties of 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid is sourced from PubChem (CID 103261644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).