2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile

C13H9FN2O — CID 135293591

IUPAC2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cncc(CO)c2)cc1F
InChIInChI=1S/C13H9FN2O/c14-13-4-10(1-2-11(13)5-15)12-3-9(8-17)6-16-7-12/h1-4,6-7,17H,8H2
InChIKeyFLBDKMGLQAYKCJ-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.25
Rot. Bonds2

About 2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile

2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile (PubChem CID 135293591) has the molecular formula C13H9FN2O and a molecular weight of 228.23 g/mol. Its IUPAC name is 2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile
PubChem CID135293591
Molecular FormulaC13H9FN2O
Molecular Weight228.23 g/mol
Exact Mass228.07
IUPAC Name2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cncc(CO)c2)cc1F
InChIInChI=1S/C13H9FN2O/c14-13-4-10(1-2-11(13)5-15)12-3-9(8-17)6-16-7-12/h1-4,6-7,17H,8H2
InChIKeyFLBDKMGLQAYKCJ-UHFFFAOYSA-N
XLogP2.25
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Phenyl(pyridin-3-yl)methanol
CID 234839
(+)--5-Hydroxy-3-phenyl-5H-benzo[4,5]cyclohepta[1,2-b]pyridine-9-carbonitrile
CID 10018269
(4-Methylphenyl)(4-pyridinyl)methanol
CID 3383504
5-(4-Fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
CID 10065071
2-Hydroxy-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-12-carbonitrile
CID 10448221
2-[Hydroxy(pyridin-3-yl)methyl]prop-2-enenitrile
CID 10464594
2-Hydroxy-5-(3-methylphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
CID 10041930
2-Hydroxy-5-(2-methylphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
CID 10064842
5-(3-Fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
CID 10336609
5-(2-Fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
CID 10449157
[Pyridine-3,5-diyldi(4,1-phenylene)]dimethanol
CID 44308273
2-Hydroxy-5-(4-methylphenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
CID 45485419

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile (CID 135293591) is 2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile is N#Cc1ccc(-c2cncc(CO)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile?
The InChIKey is FLBDKMGLQAYKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O/c14-13-4-10(1-2-11(13)5-15)12-3-9(8-17)6-16-7-12/h1-4,6-7,17H,8H2.
What are the key properties of 2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile?
2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile has a molecular weight of 228.23 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(hydroxymethyl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 135293591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).