N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide

C7H10F3NO — CID 123389705

IUPACN-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide
SMILESCCNC(=O)C=C(C)C(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-3-11-6(12)4-5(2)7(8,9)10/h4H,3H2,1-2H3,(H,11,12)
InChIKeyNOIFYMKVUCMLLX-UHFFFAOYSA-N
MW181.16 g/mol
LogP1.63
Rot. Bonds2

About N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide

N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide (PubChem CID 123389705) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide
PubChem CID123389705
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC NameN-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide
SMILESCCNC(=O)C=C(C)C(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-3-11-6(12)4-5(2)7(8,9)10/h4H,3H2,1-2H3,(H,11,12)
InChIKeyNOIFYMKVUCMLLX-UHFFFAOYSA-N
XLogP1.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide 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 N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide?
The IUPAC name of N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide (CID 123389705) is N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide.
What is the SMILES notation for N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide?
The canonical SMILES for N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide is CCNC(=O)C=C(C)C(F)(F)F.
What is the InChIKey of N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide?
The InChIKey is NOIFYMKVUCMLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO/c1-3-11-6(12)4-5(2)7(8,9)10/h4H,3H2,1-2H3,(H,11,12).
What are the key properties of N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide?
N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide has a molecular weight of 181.16 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,4,4-trifluoro-3-methylbut-2-enamide is sourced from PubChem (CID 123389705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).