2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile

C13H15FN2O — CID 114012459

IUPAC2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile
SMILESN#Cc1cc(CO[C@H]2CCCNC2)ccc1F
InChIInChI=1S/C13H15FN2O/c14-13-4-3-10(6-11(13)7-15)9-17-12-2-1-5-16-8-12/h3-4,6,12,16H,1-2,5,8-9H2/t12-/m0/s1
InChIKeyLOYBVBYFGGMDCL-LBPRGKRZSA-N
MW234.27 g/mol
LogP1.97
Rot. Bonds3

About 2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile

2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile (PubChem CID 114012459) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile
PubChem CID114012459
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile
SMILESN#Cc1cc(CO[C@H]2CCCNC2)ccc1F
InChIInChI=1S/C13H15FN2O/c14-13-4-3-10(6-11(13)7-15)9-17-12-2-1-5-16-8-12/h3-4,6,12,16H,1-2,5,8-9H2/t12-/m0/s1
InChIKeyLOYBVBYFGGMDCL-LBPRGKRZSA-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 2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile (CID 114012459) is 2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile is N#Cc1cc(CO[C@H]2CCCNC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile?
The InChIKey is LOYBVBYFGGMDCL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-13-4-3-10(6-11(13)7-15)9-17-12-2-1-5-16-8-12/h3-4,6,12,16H,1-2,5,8-9H2/t12-/m0/s1.
What are the key properties of 2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile?
2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]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 2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 114012459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).