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

C6H8F3NO3 — CID 103261632

IUPAC(E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNOCC(F)(F)F
InChIInChI=1S/C6H8F3NO3/c7-6(8,9)4-13-10-3-1-2-5(11)12/h1-2,10H,3-4H2,(H,11,12)/b2-1+
InChIKeyKIODDLYJKBKEME-OWOJBTEDSA-N
MW199.13 g/mol
LogP0.71
Rot. Bonds5

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

(E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid (PubChem CID 103261632) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is (E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
PubChem CID103261632
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name(E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNOCC(F)(F)F
InChIInChI=1S/C6H8F3NO3/c7-6(8,9)4-13-10-3-1-2-5(11)12/h1-2,10H,3-4H2,(H,11,12)/b2-1+
InChIKeyKIODDLYJKBKEME-OWOJBTEDSA-N
XLogP0.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.71
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

(2Z)-4-aminobut-2-enoicacid,trifluoroaceticacid
CID 89487987
(E)-4-aminobut-2-enoic acid;methyl 2,2,2-trifluoroacetate
CID 160023046
4-Aminobut-2-enoic acid;2,2,2-trifluoroacetic acid
CID 162341532
(E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
CID 82707417
2-Methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
CID 103261616
3-Methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
CID 103261634
(Z)-4-Aminobut-2-enoic acid;2,2,2-trifluoroacetic acid
CID 146155446
4-Oxo-4-(prop-2-enylamino)oxybut-2-enoic acid
CID 123153960
(Z)-4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid
CID 126704485
[(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium
CID 145442598
Lithium;hydride;4-(hydroxyamino)but-2-enoic acid
CID 173902819
(E)-4-(methoxyamino)but-2-enoic acid
CID 103254307

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
The IUPAC name of (E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid (CID 103261632) is (E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid is O=C(O)/C=C/CNOCC(F)(F)F.
What is the InChIKey of (E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
The InChIKey is KIODDLYJKBKEME-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H8F3NO3/c7-6(8,9)4-13-10-3-1-2-5(11)12/h1-2,10H,3-4H2,(H,11,12)/b2-1+.
What are the key properties of (E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
(E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid has a molecular weight of 199.13 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid is sourced from PubChem (CID 103261632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).