3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile

C15H19FN2O — CID 54989709

IUPAC3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile
SMILESCCCOC1CCCN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C15H19FN2O/c1-2-8-19-13-4-3-7-18(11-13)15-6-5-12(10-17)9-14(15)16/h5-6,9,13H,2-4,7-8,11H2,1H3
InChIKeyYLTLEQVKNTXSRQ-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.09
Rot. Bonds4

About 3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile

3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile (PubChem CID 54989709) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile
PubChem CID54989709
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile
SMILESCCCOC1CCCN(c2ccc(C#N)cc2F)C1
InChIInChI=1S/C15H19FN2O/c1-2-8-19-13-4-3-7-18(11-13)15-6-5-12(10-17)9-14(15)16/h5-6,9,13H,2-4,7-8,11H2,1H3
InChIKeyYLTLEQVKNTXSRQ-UHFFFAOYSA-N
XLogP3.09
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile (CID 54989709) is 3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile is CCCOC1CCCN(c2ccc(C#N)cc2F)C1.
What is the InChIKey of 3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile?
The InChIKey is YLTLEQVKNTXSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O/c1-2-8-19-13-4-3-7-18(11-13)15-6-5-12(10-17)9-14(15)16/h5-6,9,13H,2-4,7-8,11H2,1H3.
What are the key properties of 3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile?
3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile has a molecular weight of 262.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-propoxypiperidin-1-yl)benzonitrile is sourced from PubChem (CID 54989709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).