2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile

C13H15FN2 — CID 79687707

IUPAC2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile
SMILESCCCC1CN(c2cccc(F)c2C#N)C1
InChIInChI=1S/C13H15FN2/c1-2-4-10-8-16(9-10)13-6-3-5-12(14)11(13)7-15/h3,5-6,10H,2,4,8-9H2,1H3
InChIKeyGITNVECJBOKLKT-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.93
Rot. Bonds3

About 2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile

2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile (PubChem CID 79687707) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile
PubChem CID79687707
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile
SMILESCCCC1CN(c2cccc(F)c2C#N)C1
InChIInChI=1S/C13H15FN2/c1-2-4-10-8-16(9-10)13-6-3-5-12(14)11(13)7-15/h3,5-6,10H,2,4,8-9H2,1H3
InChIKeyGITNVECJBOKLKT-UHFFFAOYSA-N
XLogP2.93
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile?
The IUPAC name of 2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile (CID 79687707) is 2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile?
The canonical SMILES for 2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile is CCCC1CN(c2cccc(F)c2C#N)C1.
What is the InChIKey of 2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile?
The InChIKey is GITNVECJBOKLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c1-2-4-10-8-16(9-10)13-6-3-5-12(14)11(13)7-15/h3,5-6,10H,2,4,8-9H2,1H3.
What are the key properties of 2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile?
2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile has a molecular weight of 218.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-propylazetidin-1-yl)benzonitrile is sourced from PubChem (CID 79687707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).