(E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid

C9H11F3N2O4 — CID 115520460

IUPAC(E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H11F3N2O4/c10-9(11,12)4-1-5-13-8(18)14-6(15)2-3-7(16)17/h2-3H,1,4-5H2,(H,16,17)(H2,13,14,15,18)/b3-2+
InChIKeyUMVHQWQLJRDGEY-NSCUHMNNSA-N
MW268.19 g/mol
LogP0.80
Rot. Bonds5

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

(E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid (PubChem CID 115520460) has the molecular formula C9H11F3N2O4 and a molecular weight of 268.19 g/mol. Its IUPAC name is (E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid
PubChem CID115520460
Molecular FormulaC9H11F3N2O4
Molecular Weight268.19 g/mol
Exact Mass268.07
IUPAC Name(E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H11F3N2O4/c10-9(11,12)4-1-5-13-8(18)14-6(15)2-3-7(16)17/h2-3H,1,4-5H2,(H,16,17)(H2,13,14,15,18)/b3-2+
InChIKeyUMVHQWQLJRDGEY-NSCUHMNNSA-N
XLogP0.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 50.80
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid (CID 115520460) is (E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)NCCCC(F)(F)F.
What is the InChIKey of (E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid?
The InChIKey is UMVHQWQLJRDGEY-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H11F3N2O4/c10-9(11,12)4-1-5-13-8(18)14-6(15)2-3-7(16)17/h2-3H,1,4-5H2,(H,16,17)(H2,13,14,15,18)/b3-2+.
What are the key properties of (E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid?
(E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid has a molecular weight of 268.19 g/mol, XLogP of 0.80, 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-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 115520460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).