4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide

C5H3F6NO — CID 54072840

IUPAC4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide
SMILESNC(=O)C(=CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3F6NO/c6-4(7,8)1-2(3(12)13)5(9,10)11/h1H,(H2,12,13)
InChIKeyMHRJUPPGHNJKTE-UHFFFAOYSA-N
MW207.07 g/mol
LogP1.52
Rot. Bonds1

About 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide

4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide (PubChem CID 54072840) has the molecular formula C5H3F6NO and a molecular weight of 207.07 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide
PubChem CID54072840
Molecular FormulaC5H3F6NO
Molecular Weight207.07 g/mol
Exact Mass207.01
IUPAC Name4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide
SMILESNC(=O)C(=CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3F6NO/c6-4(7,8)1-2(3(12)13)5(9,10)11/h1H,(H2,12,13)
InChIKeyMHRJUPPGHNJKTE-UHFFFAOYSA-N
XLogP1.52
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide?
The IUPAC name of 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide (CID 54072840) is 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide.
What is the SMILES notation for 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide?
The canonical SMILES for 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide is NC(=O)C(=CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide?
The InChIKey is MHRJUPPGHNJKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F6NO/c6-4(7,8)1-2(3(12)13)5(9,10)11/h1H,(H2,12,13).
What are the key properties of 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide?
4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide has a molecular weight of 207.07 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enamide is sourced from PubChem (CID 54072840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).