2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile

C17H21FN2O2 — CID 133453215

IUPAC2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCC(OCC2CCOC2)CC1
InChIInChI=1S/C17H21FN2O2/c18-16-2-1-3-17(15(16)10-19)20-7-4-14(5-8-20)22-12-13-6-9-21-11-13/h1-3,13-14H,4-9,11-12H2
InChIKeyTYXUHXBWZUDUPW-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.72
Rot. Bonds4

About 2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile

2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile (PubChem CID 133453215) has the molecular formula C17H21FN2O2 and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
PubChem CID133453215
Molecular FormulaC17H21FN2O2
Molecular Weight304.36 g/mol
Exact Mass304.16
IUPAC Name2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCC(OCC2CCOC2)CC1
InChIInChI=1S/C17H21FN2O2/c18-16-2-1-3-17(15(16)10-19)20-7-4-14(5-8-20)22-12-13-6-9-21-11-13/h1-3,13-14H,4-9,11-12H2
InChIKeyTYXUHXBWZUDUPW-UHFFFAOYSA-N
XLogP2.72
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile (CID 133453215) is 2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile is N#Cc1c(F)cccc1N1CCC(OCC2CCOC2)CC1.
What is the InChIKey of 2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile?
The InChIKey is TYXUHXBWZUDUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2/c18-16-2-1-3-17(15(16)10-19)20-7-4-14(5-8-20)22-12-13-6-9-21-11-13/h1-3,13-14H,4-9,11-12H2.
What are the key properties of 2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile?
2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile has a molecular weight of 304.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133453215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).