(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide

C8H13F3N2O — CID 86644986

IUPAC(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide
SMILESCC[C@H](NCC=CC(F)(F)F)C(N)=O
InChIInChI=1S/C8H13F3N2O/c1-2-6(7(12)14)13-5-3-4-8(9,10)11/h3-4,6,13H,2,5H2,1H3,(H2,12,14)/t6-/m0/s1
InChIKeyIPPYRUNDWGMZPC-LURJTMIESA-N
MW210.20 g/mol
LogP0.96
Rot. Bonds5

About (2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide

(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide (PubChem CID 86644986) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is (2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide.

Molecular Properties

Compound Name(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide
PubChem CID86644986
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide
SMILESCC[C@H](NCC=CC(F)(F)F)C(N)=O
InChIInChI=1S/C8H13F3N2O/c1-2-6(7(12)14)13-5-3-4-8(9,10)11/h3-4,6,13H,2,5H2,1H3,(H2,12,14)/t6-/m0/s1
InChIKeyIPPYRUNDWGMZPC-LURJTMIESA-N
XLogP0.96
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide?
The IUPAC name of (2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide (CID 86644986) is (2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide.
What is the SMILES notation for (2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide?
The canonical SMILES for (2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide is CC[C@H](NCC=CC(F)(F)F)C(N)=O.
What is the InChIKey of (2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide?
The InChIKey is IPPYRUNDWGMZPC-LURJTMIESA-N. The full InChI is InChI=1S/C8H13F3N2O/c1-2-6(7(12)14)13-5-3-4-8(9,10)11/h3-4,6,13H,2,5H2,1H3,(H2,12,14)/t6-/m0/s1.
What are the key properties of (2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide?
(2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide has a molecular weight of 210.20 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,4,4-trifluorobut-2-enylamino)butanamide is sourced from PubChem (CID 86644986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).