3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile

C13H15FN2O — CID 62327499

IUPAC3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COC2CCCNC2)c(F)c1
InChIInChI=1S/C13H15FN2O/c14-13-6-10(7-15)3-4-11(13)9-17-12-2-1-5-16-8-12/h3-4,6,12,16H,1-2,5,8-9H2
InChIKeyNVNJIKVUZYBXHD-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.97
Rot. Bonds3

About 3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile

3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile (PubChem CID 62327499) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile
PubChem CID62327499
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COC2CCCNC2)c(F)c1
InChIInChI=1S/C13H15FN2O/c14-13-6-10(7-15)3-4-11(13)9-17-12-2-1-5-16-8-12/h3-4,6,12,16H,1-2,5,8-9H2
InChIKeyNVNJIKVUZYBXHD-UHFFFAOYSA-N
XLogP1.97
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile?
The IUPAC name of 3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile (CID 62327499) is 3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile is N#Cc1ccc(COC2CCCNC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile?
The InChIKey is NVNJIKVUZYBXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-13-6-10(7-15)3-4-11(13)9-17-12-2-1-5-16-8-12/h3-4,6,12,16H,1-2,5,8-9H2.
What are the key properties of 3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile?
3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(piperidin-3-yloxymethyl)benzonitrile is sourced from PubChem (CID 62327499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).