3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile

C12H13FN2 — CID 79687406

IUPAC3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
SMILESCC1CCN1Cc1ccc(C#N)cc1F
InChIInChI=1S/C12H13FN2/c1-9-4-5-15(9)8-11-3-2-10(7-14)6-12(11)13/h2-3,6,9H,4-5,8H2,1H3
InChIKeyCTSZQEGDGWKIPK-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.29
Rot. Bonds2

About 3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile

3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile (PubChem CID 79687406) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
PubChem CID79687406
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
SMILESCC1CCN1Cc1ccc(C#N)cc1F
InChIInChI=1S/C12H13FN2/c1-9-4-5-15(9)8-11-3-2-10(7-14)6-12(11)13/h2-3,6,9H,4-5,8H2,1H3
InChIKeyCTSZQEGDGWKIPK-UHFFFAOYSA-N
XLogP2.29
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 63373269
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481019
4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
CID 83137192
4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 55259106
4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 115963662
4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 79867580
4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 95343486
3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 100838927
3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 62274768
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
3-fluoro-4-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95327863
4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
CID 103577192

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile (CID 79687406) is 3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile is CC1CCN1Cc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile?
The InChIKey is CTSZQEGDGWKIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c1-9-4-5-15(9)8-11-3-2-10(7-14)6-12(11)13/h2-3,6,9H,4-5,8H2,1H3.
What are the key properties of 3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile?
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 79687406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).