2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile

C9H5ClFNO2 — CID 171020679

IUPAC2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile
SMILESN#Cc1c(F)cc(O)cc1C(=O)CCl
InChIInChI=1S/C9H5ClFNO2/c10-3-9(14)6-1-5(13)2-8(11)7(6)4-12/h1-2,13H,3H2
InChIKeyPUIWNSVCPCZKJJ-UHFFFAOYSA-N
MW213.59 g/mol
LogP1.82
Rot. Bonds2

About 2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile

2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile (PubChem CID 171020679) has the molecular formula C9H5ClFNO2 and a molecular weight of 213.59 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile.

Molecular Properties

Compound Name2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile
PubChem CID171020679
Molecular FormulaC9H5ClFNO2
Molecular Weight213.59 g/mol
Exact Mass213.00
IUPAC Name2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile
SMILESN#Cc1c(F)cc(O)cc1C(=O)CCl
InChIInChI=1S/C9H5ClFNO2/c10-3-9(14)6-1-5(13)2-8(11)7(6)4-12/h1-2,13H,3H2
InChIKeyPUIWNSVCPCZKJJ-UHFFFAOYSA-N
XLogP1.82
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.59
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile 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

2-chloro-1-(2,3-difluoro-5-hydroxyphenyl)ethanone
CID 130968300
2-(2-chloroacetyl)-4-hydroxy-6-nitrobenzonitrile
CID 171024602
2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile
CID 171020132
2-(2-chloroacetyl)-5-fluoro-4-hydroxybenzonitrile
CID 171020892
4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile
CID 171021898
2-chloro-1-(3-fluoro-5-hydroxy-2-nitrophenyl)ethanone
CID 171021910
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953
3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile
CID 171011018
2-bromo-6-fluoro-4-hydroxybenzonitrile
CID 119017796
3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019260
6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019488

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile?
The IUPAC name of 2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile (CID 171020679) is 2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile.
What is the SMILES notation for 2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile?
The canonical SMILES for 2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile is N#Cc1c(F)cc(O)cc1C(=O)CCl.
What is the InChIKey of 2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile?
The InChIKey is PUIWNSVCPCZKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO2/c10-3-9(14)6-1-5(13)2-8(11)7(6)4-12/h1-2,13H,3H2.
What are the key properties of 2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile?
2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile has a molecular weight of 213.59 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)-6-fluoro-4-hydroxybenzonitrile is sourced from PubChem (CID 171020679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).