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

C12H13FN2O — CID 66248002

IUPAC5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(F)ccc1O[C@H]1CCCNC1
InChIInChI=1S/C12H13FN2O/c13-10-3-4-12(9(6-10)7-14)16-11-2-1-5-15-8-11/h3-4,6,11,15H,1-2,5,8H2/t11-/m0/s1
InChIKeyFLFRKBMAKUGPFV-NSHDSACASA-N
MW220.25 g/mol
LogP1.83
Rot. Bonds2

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

5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile (PubChem CID 66248002) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile
PubChem CID66248002
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(F)ccc1O[C@H]1CCCNC1
InChIInChI=1S/C12H13FN2O/c13-10-3-4-12(9(6-10)7-14)16-11-2-1-5-15-8-11/h3-4,6,11,15H,1-2,5,8H2/t11-/m0/s1
InChIKeyFLFRKBMAKUGPFV-NSHDSACASA-N
XLogP1.83
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile?
The IUPAC name of 5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile (CID 66248002) is 5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile?
The canonical SMILES for 5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile is N#Cc1cc(F)ccc1O[C@H]1CCCNC1.
What is the InChIKey of 5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile?
The InChIKey is FLFRKBMAKUGPFV-NSHDSACASA-N. The full InChI is InChI=1S/C12H13FN2O/c13-10-3-4-12(9(6-10)7-14)16-11-2-1-5-15-8-11/h3-4,6,11,15H,1-2,5,8H2/t11-/m0/s1.
What are the key properties of 5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile?
5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile has a molecular weight of 220.25 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 66248002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).