2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide

C8H12F3NO — CID 91227509

IUPAC2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide
SMILESC=CC(CC)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-3-6(4-2)7(13)12-5-8(9,10)11/h3,6H,1,4-5H2,2H3,(H,12,13)
InChIKeyAXGCIQFOJSRCRA-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.88
Rot. Bonds4

About 2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide

2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide (PubChem CID 91227509) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide.

Molecular Properties

Compound Name2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide
PubChem CID91227509
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide
SMILESC=CC(CC)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-3-6(4-2)7(13)12-5-8(9,10)11/h3,6H,1,4-5H2,2H3,(H,12,13)
InChIKeyAXGCIQFOJSRCRA-UHFFFAOYSA-N
XLogP1.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide?
The IUPAC name of 2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide (CID 91227509) is 2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide.
What is the SMILES notation for 2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide?
The canonical SMILES for 2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide is C=CC(CC)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide?
The InChIKey is AXGCIQFOJSRCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-3-6(4-2)7(13)12-5-8(9,10)11/h3,6H,1,4-5H2,2H3,(H,12,13).
What are the key properties of 2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide?
2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide has a molecular weight of 195.18 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(2,2,2-trifluoroethyl)but-3-enamide is sourced from PubChem (CID 91227509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).