(E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid

C8H11F4NO2 — CID 174418895

IUPAC(E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid
SMILESN/C(=C(/CF)C(=O)O)C(CF)(CF)CF
InChIInChI=1S/C8H11F4NO2/c9-1-5(7(14)15)6(13)8(2-10,3-11)4-12/h1-4,13H2,(H,14,15)/b6-5-
InChIKeyYUBOEXUOCNHTSJ-WAYWQWQTSA-N
MW229.17 g/mol
LogP1.15
Rot. Bonds6

About (E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid

(E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid (PubChem CID 174418895) has the molecular formula C8H11F4NO2 and a molecular weight of 229.17 g/mol. Its IUPAC name is (E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid
PubChem CID174418895
Molecular FormulaC8H11F4NO2
Molecular Weight229.17 g/mol
Exact Mass229.07
IUPAC Name(E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid
SMILESN/C(=C(/CF)C(=O)O)C(CF)(CF)CF
InChIInChI=1S/C8H11F4NO2/c9-1-5(7(14)15)6(13)8(2-10,3-11)4-12/h1-4,13H2,(H,14,15)/b6-5-
InChIKeyYUBOEXUOCNHTSJ-WAYWQWQTSA-N
XLogP1.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.17
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
CID 53406004
(Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
CID 87831468
3-Amino-2-(2,2,2-trifluoroethyl)but-2-enoic acid
CID 157895264
(E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
CID 87831469
2-Amino-4,5,6,7-tetrafluorocyclohepta-1,4,6-triene-1-carboxylic acid
CID 143363600
3-Amino-2-ethyl-4,4-dimethylpent-2-enoic acid
CID 149433651
3-Amino-2,4,4-trimethylpent-2-enoic acid
CID 175022282

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid?
The IUPAC name of (E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid (CID 174418895) is (E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid.
What is the SMILES notation for (E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid?
The canonical SMILES for (E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid is N/C(=C(/CF)C(=O)O)C(CF)(CF)CF.
What is the InChIKey of (E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid?
The InChIKey is YUBOEXUOCNHTSJ-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H11F4NO2/c9-1-5(7(14)15)6(13)8(2-10,3-11)4-12/h1-4,13H2,(H,14,15)/b6-5-.
What are the key properties of (E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid?
(E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid has a molecular weight of 229.17 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-5-fluoro-2,4,4-tris(fluoromethyl)pent-2-enoic acid is sourced from PubChem (CID 174418895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).