4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid

C8H13F2NO2 — CID 103260429

IUPAC4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCC(F)F)C(=O)O
InChIInChI=1S/C8H13F2NO2/c1-2-6(8(12)13)3-4-11-5-7(9)10/h3,7,11H,2,4-5H2,1H3,(H,12,13)
InChIKeyRDKBQNYOZILQIE-UHFFFAOYSA-N
MW193.19 g/mol
LogP1.26
Rot. Bonds6

About 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid

4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid (PubChem CID 103260429) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid
PubChem CID103260429
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Name4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCC(F)F)C(=O)O
InChIInChI=1S/C8H13F2NO2/c1-2-6(8(12)13)3-4-11-5-7(9)10/h3,7,11H,2,4-5H2,1H3,(H,12,13)
InChIKeyRDKBQNYOZILQIE-UHFFFAOYSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid (CID 103260429) is 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid is CCC(=CCNCC(F)F)C(=O)O.
What is the InChIKey of 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid?
The InChIKey is RDKBQNYOZILQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-2-6(8(12)13)3-4-11-5-7(9)10/h3,7,11H,2,4-5H2,1H3,(H,12,13).
What are the key properties of 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid?
4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid has a molecular weight of 193.19 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103260429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).