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

C15H17FN2O — CID 24702058

IUPAC3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCCCCC2=O)c(F)c1
InChIInChI=1S/C15H17FN2O/c16-14-9-12(10-17)6-7-13(14)11-18-8-4-2-1-3-5-15(18)19/h6-7,9H,1-5,8,11H2
InChIKeyGVPUEDUARVOIGW-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.99
Rot. Bonds2

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

3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile (PubChem CID 24702058) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
PubChem CID24702058
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCCCCC2=O)c(F)c1
InChIInChI=1S/C15H17FN2O/c16-14-9-12(10-17)6-7-13(14)11-18-8-4-2-1-3-5-15(18)19/h6-7,9H,1-5,8,11H2
InChIKeyGVPUEDUARVOIGW-UHFFFAOYSA-N
XLogP2.99
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile (CID 24702058) is 3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCCCCCC2=O)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile?
The InChIKey is GVPUEDUARVOIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O/c16-14-9-12(10-17)6-7-13(14)11-18-8-4-2-1-3-5-15(18)19/h6-7,9H,1-5,8,11H2.
What are the key properties of 3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile?
3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile has a molecular weight of 260.31 g/mol, XLogP of 2.99, 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-oxoazocan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 24702058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).