3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile

C9H8FNO2 — CID 117278566

IUPAC3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile
SMILESN#Cc1cc(CCO)cc(F)c1O
InChIInChI=1S/C9H8FNO2/c10-8-4-6(1-2-12)3-7(5-11)9(8)13/h3-4,12-13H,1-2H2
InChIKeyOMFVTVFJPUNTDG-UHFFFAOYSA-N
MW181.17 g/mol
LogP0.94
Rot. Bonds2

About 3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile

3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile (PubChem CID 117278566) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile
PubChem CID117278566
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile
SMILESN#Cc1cc(CCO)cc(F)c1O
InChIInChI=1S/C9H8FNO2/c10-8-4-6(1-2-12)3-7(5-11)9(8)13/h3-4,12-13H,1-2H2
InChIKeyOMFVTVFJPUNTDG-UHFFFAOYSA-N
XLogP0.94
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-(2-hydroxyethyl)benzonitrile
CID 83390737
2-bromo-5-(2-hydroxyethyl)benzonitrile
CID 90155852
2-bromo-4-(2-hydroxyethyl)benzonitrile
CID 67514555
2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid
CID 117300911
2,6-difluoro-4-[[4-(2-hydroxyethyl)anilino]methyl]phenol
CID 79891958
5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile
CID 68724768
ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117345994
5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzonitrile
CID 103758364
3-fluoro-2-hydroxy-5-(3-hydroxypropyl)benzoic acid
CID 117304986
3-(2-hydroxyethyl)-5-methylbenzonitrile
CID 70065203
3-fluoro-4-hydroxy-5-(hydroxymethyl)benzonitrile
CID 131537406
1,5-bis(3,5-difluoro-4-hydroxyphenyl)pentan-3-one
CID 141151688

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile?
The IUPAC name of 3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile (CID 117278566) is 3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile?
The canonical SMILES for 3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile is N#Cc1cc(CCO)cc(F)c1O.
What is the InChIKey of 3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile?
The InChIKey is OMFVTVFJPUNTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c10-8-4-6(1-2-12)3-7(5-11)9(8)13/h3-4,12-13H,1-2H2.
What are the key properties of 3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile?
3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile has a molecular weight of 181.17 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-(2-hydroxyethyl)benzonitrile is sourced from PubChem (CID 117278566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).