4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile

C15H11F2NO — CID 115481026

IUPAC4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc(C(O)Cc2cccc(F)c2F)cc1
InChIInChI=1S/C15H11F2NO/c16-13-3-1-2-12(15(13)17)8-14(19)11-6-4-10(9-18)5-7-11/h1-7,14,19H,8H2
InChIKeyKXBWOMKPSQQGAU-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.11
Rot. Bonds3

About 4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile

4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile (PubChem CID 115481026) has the molecular formula C15H11F2NO and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile
PubChem CID115481026
Molecular FormulaC15H11F2NO
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc(C(O)Cc2cccc(F)c2F)cc1
InChIInChI=1S/C15H11F2NO/c16-13-3-1-2-12(15(13)17)8-14(19)11-6-4-10(9-18)5-7-11/h1-7,14,19H,8H2
InChIKeyKXBWOMKPSQQGAU-UHFFFAOYSA-N
XLogP3.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(2-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115480843
1-(3-bromo-4-fluorophenyl)-2-(2,3-difluorophenyl)ethanol
CID 65148052
1-(3,4-dichlorophenyl)-2-(2,3-difluorophenyl)ethanol
CID 65151174
4-[2-[(2-fluorophenyl)methylamino]-1-hydroxyethyl]benzonitrile
CID 60899902
3-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481111
1-(4-cyclopropyloxyphenyl)-2-(2,3-difluorophenyl)ethanol
CID 115838357
1,3-bis(2,3-difluorophenyl)propan-2-ol
CID 115788900
2-(2,3-difluorophenyl)-1-(2,6-dimethyl-4-pyridinyl)ethanol
CID 107502950
4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481706
2-(2-chloro-3-fluorophenyl)-1-(4-chlorophenyl)ethanol
CID 112652994
4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 115481025
4-[2-(furan-3-yl)-1-hydroxyethyl]benzonitrile
CID 83172812

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile (CID 115481026) is 4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile is N#Cc1ccc(C(O)Cc2cccc(F)c2F)cc1.
What is the InChIKey of 4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile?
The InChIKey is KXBWOMKPSQQGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO/c16-13-3-1-2-12(15(13)17)8-14(19)11-6-4-10(9-18)5-7-11/h1-7,14,19H,8H2.
What are the key properties of 4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile?
4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile has a molecular weight of 259.26 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 115481026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).