3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile

C12H13FN2O — CID 56828410

IUPAC3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC(O)C2)c(F)c1
InChIInChI=1S/C12H13FN2O/c13-11-6-9(7-14)3-4-12(11)15-5-1-2-10(16)8-15/h3-4,6,10,16H,1-2,5,8H2
InChIKeyMEUFQXHQAZLQGD-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.66
Rot. Bonds1

About 3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile

3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile (PubChem CID 56828410) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
PubChem CID56828410
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC(O)C2)c(F)c1
InChIInChI=1S/C12H13FN2O/c13-11-6-9(7-14)3-4-12(11)15-5-1-2-10(16)8-15/h3-4,6,10,16H,1-2,5,8H2
InChIKeyMEUFQXHQAZLQGD-UHFFFAOYSA-N
XLogP1.66
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile (CID 56828410) is 3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile is N#Cc1ccc(N2CCCC(O)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile?
The InChIKey is MEUFQXHQAZLQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c13-11-6-9(7-14)3-4-12(11)15-5-1-2-10(16)8-15/h3-4,6,10,16H,1-2,5,8H2.
What are the key properties of 3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile?
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile has a molecular weight of 220.25 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile is sourced from PubChem (CID 56828410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).