3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile

C8H6FNO2 — CID 131537406

IUPAC3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile
SMILESN#Cc1cc(F)c(O)c(CO)c1
InChIInChI=1S/C8H6FNO2/c9-7-2-5(3-10)1-6(4-11)8(7)12/h1-2,11-12H,4H2
InChIKeyXYZPQGGFGGUJFU-UHFFFAOYSA-N
MW167.14 g/mol
LogP0.90
Rot. Bonds1

About 3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile

3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile (PubChem CID 131537406) has the molecular formula C8H6FNO2 and a molecular weight of 167.14 g/mol. Its IUPAC name is 3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile
PubChem CID131537406
Molecular FormulaC8H6FNO2
Molecular Weight167.14 g/mol
Exact Mass167.04
IUPAC Name3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile
SMILESN#Cc1cc(F)c(O)c(CO)c1
InChIInChI=1S/C8H6FNO2/c9-7-2-5(3-10)1-6(4-11)8(7)12/h1-2,11-12H,4H2
InChIKeyXYZPQGGFGGUJFU-UHFFFAOYSA-N
XLogP0.90
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.14
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-4-hydroxybenzonitrile
CID 55274982
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxybenzonitrile
CID 146163905
3-hydroxy-4-(hydroxymethyl)benzonitrile
CID 18779740
2-fluoro-7-(hydroxymethyl)-1-benzothiophene-5-carbonitrile
CID 130792255
3,5-diethyl-4-hydroxybenzonitrile
CID 21017
3-(bromomethyl)-4,5-difluorobenzonitrile
CID 131211654
3-(cyanomethyl)-4,5-difluorobenzonitrile
CID 130868477
3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257777
3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile
CID 13064205
3-[(2R)-azetidin-2-yl]-5-fluoro-4-hydroxybenzonitrile
CID 130881763
4-chloro-3,5-difluorobenzonitrile
CID 19612372
3-[(1S)-1-aminobutyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171254427

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile?
The IUPAC name of 3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile (CID 131537406) is 3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile is N#Cc1cc(F)c(O)c(CO)c1.
What is the InChIKey of 3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile?
The InChIKey is XYZPQGGFGGUJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO2/c9-7-2-5(3-10)1-6(4-11)8(7)12/h1-2,11-12H,4H2.
What are the key properties of 3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile?
3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile has a molecular weight of 167.14 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 131537406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).