4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide

C11H11F3N2O — CID 123609120

IUPAC4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide
SMILESCC(=CC(=O)NCc1ccccn1)C(F)(F)F
InChIInChI=1S/C11H11F3N2O/c1-8(11(12,13)14)6-10(17)16-7-9-4-2-3-5-15-9/h2-6H,7H2,1H3,(H,16,17)
InChIKeyUJGWZAZNDMGZKW-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.21
Rot. Bonds3

About 4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide

4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide (PubChem CID 123609120) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide
PubChem CID123609120
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide
SMILESCC(=CC(=O)NCc1ccccn1)C(F)(F)F
InChIInChI=1S/C11H11F3N2O/c1-8(11(12,13)14)6-10(17)16-7-9-4-2-3-5-15-9/h2-6H,7H2,1H3,(H,16,17)
InChIKeyUJGWZAZNDMGZKW-UHFFFAOYSA-N
XLogP2.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 71870789
2,2,2-trifluoro-N-(pyridin-2-ylmethyl)acetamide
CID 4159002
(E)-N-(pyridin-2-ylmethyl)but-2-enamide
CID 110459675
1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea
CID 108865913
(Z)-3-methyl-5-phenyl-N-(pyridin-2-ylmethyl)pent-2-enamide
CID 75462488
2,2,3,3-tetrafluoro-N,N'-bis(pyridin-2-ylmethyl)butanediamide
CID 2164897
2-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 142012577
3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509
N-(pyridin-2-ylmethyl)hexa-2,4-dienamide
CID 76860381
2,2-dimethyl-N,N'-bis(pyridin-2-ylmethyl)propanediamide
CID 108963334
1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134204
(E)-3-(2-bromophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 9414496

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide?
The IUPAC name of 4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide (CID 123609120) is 4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide.
What is the SMILES notation for 4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide?
The canonical SMILES for 4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide is CC(=CC(=O)NCc1ccccn1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide?
The InChIKey is UJGWZAZNDMGZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-8(11(12,13)14)6-10(17)16-7-9-4-2-3-5-15-9/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide?
4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide has a molecular weight of 244.22 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide is sourced from PubChem (CID 123609120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).