2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile

C14H17FN2O — CID 133397854

IUPAC2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
SMILESCC(O)C1CCCN(c2cccc(F)c2C#N)C1
InChIInChI=1S/C14H17FN2O/c1-10(18)11-4-3-7-17(9-11)14-6-2-5-13(15)12(14)8-16/h2,5-6,10-11,18H,3-4,7,9H2,1H3
InChIKeyFSTQKXZGRNHZML-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.29
Rot. Bonds2

About 2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile

2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile (PubChem CID 133397854) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
PubChem CID133397854
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
SMILESCC(O)C1CCCN(c2cccc(F)c2C#N)C1
InChIInChI=1S/C14H17FN2O/c1-10(18)11-4-3-7-17(9-11)14-6-2-5-13(15)12(14)8-16/h2,5-6,10-11,18H,3-4,7,9H2,1H3
InChIKeyFSTQKXZGRNHZML-UHFFFAOYSA-N
XLogP2.29
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile (CID 133397854) is 2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile is CC(O)C1CCCN(c2cccc(F)c2C#N)C1.
What is the InChIKey of 2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile?
The InChIKey is FSTQKXZGRNHZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-10(18)11-4-3-7-17(9-11)14-6-2-5-13(15)12(14)8-16/h2,5-6,10-11,18H,3-4,7,9H2,1H3.
What are the key properties of 2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile?
2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133397854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).