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

C16H13F2NO — CID 115481706

IUPAC4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCC(O)(Cc1cccc(F)c1F)c1ccc(C#N)cc1
InChIInChI=1S/C16H13F2NO/c1-16(20,13-7-5-11(10-19)6-8-13)9-12-3-2-4-14(17)15(12)18/h2-8,20H,9H2,1H3
InChIKeyAJICZEXPRGUKDS-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.29
Rot. Bonds3

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

4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile (PubChem CID 115481706) has the molecular formula C16H13F2NO and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
PubChem CID115481706
Molecular FormulaC16H13F2NO
Molecular Weight273.28 g/mol
Exact Mass273.10
IUPAC Name4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCC(O)(Cc1cccc(F)c1F)c1ccc(C#N)cc1
InChIInChI=1S/C16H13F2NO/c1-16(20,13-7-5-11(10-19)6-8-13)9-12-3-2-4-14(17)15(12)18/h2-8,20H,9H2,1H3
InChIKeyAJICZEXPRGUKDS-UHFFFAOYSA-N
XLogP3.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 103047735
1-(2-chloro-3-fluorophenyl)-2-(4-chlorophenyl)propan-2-ol
CID 112652946
4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481026
4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481532
4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481651
4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481701
1-(2,3-difluorophenyl)-2-(2-methoxyphenyl)propan-2-ol
CID 65144915
3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 114346981
1-(2-chloro-3-fluorophenyl)-2-phenylpropan-2-ol
CID 112652939
2-(3,4-difluorophenyl)-1-(2-fluorophenyl)propan-2-ol
CID 114832741
2-(4-bromophenyl)-1-(2-chloro-3-fluorophenyl)propan-2-ol
CID 112652949
1-(2,2-dimethylbutyl)-2,3-difluorobenzene
CID 135277265

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
The IUPAC name of 4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile (CID 115481706) is 4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
The canonical SMILES for 4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile is CC(O)(Cc1cccc(F)c1F)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
The InChIKey is AJICZEXPRGUKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO/c1-16(20,13-7-5-11(10-19)6-8-13)9-12-3-2-4-14(17)15(12)18/h2-8,20H,9H2,1H3.
What are the key properties of 4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile has a molecular weight of 273.28 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile is sourced from PubChem (CID 115481706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).