2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile

C13H14F2N2O — CID 107933393

IUPAC2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC(CO)C2)c(F)c1F
InChIInChI=1S/C13H14F2N2O/c14-12-10(6-16)3-4-11(13(12)15)17-5-1-2-9(7-17)8-18/h3-4,9,18H,1-2,5,7-8H2
InChIKeyVVSPOOGCTRERKV-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.05
Rot. Bonds2

About 2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile

2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile (PubChem CID 107933393) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
PubChem CID107933393
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC(CO)C2)c(F)c1F
InChIInChI=1S/C13H14F2N2O/c14-12-10(6-16)3-4-11(13(12)15)17-5-1-2-9(7-17)8-18/h3-4,9,18H,1-2,5,7-8H2
InChIKeyVVSPOOGCTRERKV-UHFFFAOYSA-N
XLogP2.05
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile (CID 107933393) is 2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCCC(CO)C2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile?
The InChIKey is VVSPOOGCTRERKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c14-12-10(6-16)3-4-11(13(12)15)17-5-1-2-9(7-17)8-18/h3-4,9,18H,1-2,5,7-8H2.
What are the key properties of 2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile?
2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile has a molecular weight of 252.26 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 107933393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).