(E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid

C8H8F4N2O4 — CID 106294160

IUPAC(E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C8H8F4N2O4/c9-6(10)8(11,12)3-13-7(18)14-4(15)1-2-5(16)17/h1-2,6H,3H2,(H,16,17)(H2,13,14,15,18)/b2-1+
InChIKeyCTVXYMWXZNYLNN-OWOJBTEDSA-N
MW272.15 g/mol
LogP0.35
Rot. Bonds5

About (E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid

(E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid (PubChem CID 106294160) has the molecular formula C8H8F4N2O4 and a molecular weight of 272.15 g/mol. Its IUPAC name is (E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid
PubChem CID106294160
Molecular FormulaC8H8F4N2O4
Molecular Weight272.15 g/mol
Exact Mass272.04
IUPAC Name(E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C8H8F4N2O4/c9-6(10)8(11,12)3-13-7(18)14-4(15)1-2-5(16)17/h1-2,6H,3H2,(H,16,17)(H2,13,14,15,18)/b2-1+
InChIKeyCTVXYMWXZNYLNN-OWOJBTEDSA-N
XLogP0.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid (CID 106294160) is (E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)NCC(F)(F)C(F)F.
What is the InChIKey of (E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid?
The InChIKey is CTVXYMWXZNYLNN-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H8F4N2O4/c9-6(10)8(11,12)3-13-7(18)14-4(15)1-2-5(16)17/h1-2,6H,3H2,(H,16,17)(H2,13,14,15,18)/b2-1+.
What are the key properties of (E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid?
(E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid has a molecular weight of 272.15 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 106294160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).