5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine

C13H19FN2 — CID 157256731

IUPAC5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine
SMILESC=C1C=CC(CC2CN(F)C2)=CN1C(C)C
InChIInChI=1S/C13H19FN2/c1-10(2)16-9-12(5-4-11(16)3)6-13-7-15(14)8-13/h4-5,9-10,13H,3,6-8H2,1-2H3
InChIKeyZIHCDZIYOQONNZ-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.87
Rot. Bonds3

About 5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine

5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine (PubChem CID 157256731) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine.

Molecular Properties

Compound Name5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine
PubChem CID157256731
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine
SMILESC=C1C=CC(CC2CN(F)C2)=CN1C(C)C
InChIInChI=1S/C13H19FN2/c1-10(2)16-9-12(5-4-11(16)3)6-13-7-15(14)8-13/h4-5,9-10,13H,3,6-8H2,1-2H3
InChIKeyZIHCDZIYOQONNZ-UHFFFAOYSA-N
XLogP2.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(Azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine
CID 156728405
5-[2-(3-Fluoroazetidin-1-yl)ethyl]-2-methylidene-1-propan-2-ylpyridine
CID 157256735
5-[2-(3-Fluoroazetidin-1-yl)ethyl]-4-methyl-2-methylidene-1-propan-2-ylpyridine
CID 157256737
4-[(3-Fluoro-1-methylazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine
CID 160499774
(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine
CID 163260391
2-Methyl-5-(3-propylazetidin-1-yl)-1,2-dihydropyridine
CID 122592118
ethane;2-hexan-3-yl-4-methyl-1-prop-1-en-2-yl-2H-pyridine
CID 141961479
1,4-di(propan-2-yl)-2,3-di(propan-2-ylidene)-4H-pyridine
CID 170416440
(3Z)-2-ethyl-1-methyl-4-methylidene-3-(2-methylpropylidene)azetidine
CID 173867677
2-hexan-3-yl-4-methyl-1-prop-1-en-2-yl-2H-pyridine
CID 141961480
2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene
CID 155748928
5-[2-(Azetidin-1-yl)ethyl]-2-methylidene-1-propan-2-ylpyridine
CID 157169190

Frequently Asked Questions

What is the IUPAC name of 5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine?
The IUPAC name of 5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine (CID 157256731) is 5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine.
What is the SMILES notation for 5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine?
The canonical SMILES for 5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine is C=C1C=CC(CC2CN(F)C2)=CN1C(C)C.
What is the InChIKey of 5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine?
The InChIKey is ZIHCDZIYOQONNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-10(2)16-9-12(5-4-11(16)3)6-13-7-15(14)8-13/h4-5,9-10,13H,3,6-8H2,1-2H3.
What are the key properties of 5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine?
5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine has a molecular weight of 222.31 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine is sourced from PubChem (CID 157256731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).