1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one

C11H11F3N2O — CID 8025304

IUPAC1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one
SMILESC/C(CC(=O)C(F)(F)F)=N\Cc1ccccn1
InChIInChI=1S/C11H11F3N2O/c1-8(6-10(17)11(12,13)14)16-7-9-4-2-3-5-15-9/h2-5H,6-7H2,1H3/b16-8+
InChIKeyXEGBJLVOSMDCGL-LZYBPNLTSA-N
MW244.22 g/mol
LogP2.56
Rot. Bonds4

About 1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one

1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one (PubChem CID 8025304) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one
PubChem CID8025304
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one
SMILESC/C(CC(=O)C(F)(F)F)=N\Cc1ccccn1
InChIInChI=1S/C11H11F3N2O/c1-8(6-10(17)11(12,13)14)16-7-9-4-2-3-5-15-9/h2-5H,6-7H2,1H3/b16-8+
InChIKeyXEGBJLVOSMDCGL-LZYBPNLTSA-N
XLogP2.56
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol
CID 101136521
4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide
CID 123609120
2,2,2-trifluoro-N-(pyridin-2-ylmethyl)acetamide
CID 4159002
N'-(pyridin-2-ylmethyl)pyridine-2-carboximidamide
CID 528154
1-amino-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 86736541
2,2,3,3-tetrafluoro-N,N'-bis(pyridin-2-ylmethyl)butanediamide
CID 2164897
2-(pyridin-2-ylmethyl)guanidine;sulfuric acid
CID 13371455
1-[methyl(pyridin-2-ylmethyl)amino]pentan-2-one
CID 62043779
ethane;2-ethylpyridine;propan-2-one
CID 91062133
acetic acid;2-ethylpyridine
CID 70072313
3,3-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]butan-2-one
CID 66453800
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one (CID 8025304) is 1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one is C/C(CC(=O)C(F)(F)F)=N\Cc1ccccn1.
What is the InChIKey of 1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one?
The InChIKey is XEGBJLVOSMDCGL-LZYBPNLTSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-8(6-10(17)11(12,13)14)16-7-9-4-2-3-5-15-9/h2-5H,6-7H2,1H3/b16-8+.
What are the key properties of 1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one?
1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one has a molecular weight of 244.22 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one is sourced from PubChem (CID 8025304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).