N-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide

C9H12F3NO3 — CID 146374348

IUPACN-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide
SMILESC=CCCC(=O)NC(C(O)C=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-2-3-4-7(16)13-8(6(15)5-14)9(10,11)12/h2,5-6,8,15H,1,3-4H2,(H,13,16)
InChIKeySKGGBEWBBVTSJB-UHFFFAOYSA-N
MW239.19 g/mol
LogP0.56
Rot. Bonds6

About N-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide

N-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide (PubChem CID 146374348) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is N-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide.

Molecular Properties

Compound NameN-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide
PubChem CID146374348
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC NameN-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide
SMILESC=CCCC(=O)NC(C(O)C=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-2-3-4-7(16)13-8(6(15)5-14)9(10,11)12/h2,5-6,8,15H,1,3-4H2,(H,13,16)
InChIKeySKGGBEWBBVTSJB-UHFFFAOYSA-N
XLogP0.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide?
The IUPAC name of N-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide (CID 146374348) is N-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide.
What is the SMILES notation for N-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide?
The canonical SMILES for N-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide is C=CCCC(=O)NC(C(O)C=O)C(F)(F)F.
What is the InChIKey of N-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide?
The InChIKey is SKGGBEWBBVTSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-2-3-4-7(16)13-8(6(15)5-14)9(10,11)12/h2,5-6,8,15H,1,3-4H2,(H,13,16).
What are the key properties of N-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide?
N-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide has a molecular weight of 239.19 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,1-trifluoro-3-hydroxy-4-oxobutan-2-yl)pent-4-enamide is sourced from PubChem (CID 146374348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).