3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile

C19H19FN2O — CID 18669382

IUPAC3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccccc2CC2CCNCC2)c1
InChIInChI=1S/C19H19FN2O/c20-17-10-15(13-21)11-18(12-17)23-19-4-2-1-3-16(19)9-14-5-7-22-8-6-14/h1-4,10-12,14,22H,5-9H2
InChIKeyDBAGHOSHBXJBOJ-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.03
Rot. Bonds4

About 3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile

3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile (PubChem CID 18669382) has the molecular formula C19H19FN2O and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile
PubChem CID18669382
Molecular FormulaC19H19FN2O
Molecular Weight310.37 g/mol
Exact Mass310.15
IUPAC Name3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccccc2CC2CCNCC2)c1
InChIInChI=1S/C19H19FN2O/c20-17-10-15(13-21)11-18(12-17)23-19-4-2-1-3-16(19)9-14-5-7-22-8-6-14/h1-4,10-12,14,22H,5-9H2
InChIKeyDBAGHOSHBXJBOJ-UHFFFAOYSA-N
XLogP4.03
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile?
The IUPAC name of 3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile (CID 18669382) is 3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile is N#Cc1cc(F)cc(Oc2ccccc2CC2CCNCC2)c1.
What is the InChIKey of 3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile?
The InChIKey is DBAGHOSHBXJBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O/c20-17-10-15(13-21)11-18(12-17)23-19-4-2-1-3-16(19)9-14-5-7-22-8-6-14/h1-4,10-12,14,22H,5-9H2.
What are the key properties of 3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile?
3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile has a molecular weight of 310.37 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile is sourced from PubChem (CID 18669382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).