3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile

C10H7ClFNO2 — CID 171022329

IUPAC3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile
SMILESCOc1c(F)cc(C#N)cc1C(=O)CCl
InChIInChI=1S/C10H7ClFNO2/c1-15-10-7(9(14)4-11)2-6(5-13)3-8(10)12/h2-3H,4H2,1H3
InChIKeyMCLNOBMSWUHKTK-UHFFFAOYSA-N
MW227.62 g/mol
LogP2.13
Rot. Bonds3

About 3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile

3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile (PubChem CID 171022329) has the molecular formula C10H7ClFNO2 and a molecular weight of 227.62 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile
PubChem CID171022329
Molecular FormulaC10H7ClFNO2
Molecular Weight227.62 g/mol
Exact Mass227.01
IUPAC Name3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile
SMILESCOc1c(F)cc(C#N)cc1C(=O)CCl
InChIInChI=1S/C10H7ClFNO2/c1-15-10-7(9(14)4-11)2-6(5-13)3-8(10)12/h2-3H,4H2,1H3
InChIKeyMCLNOBMSWUHKTK-UHFFFAOYSA-N
XLogP2.13
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.62
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile 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

3-(2-chloroacetyl)-5-fluoro-4-methylbenzonitrile
CID 171011018
3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025598
2-chloro-1-(5-fluoro-3-hydroxy-2-methoxyphenyl)ethanone
CID 171020272
2-chloro-1-(3-chloro-5-fluoro-2-methoxyphenyl)ethanone
CID 171007194
3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile
CID 171016592
1-(3-amino-5-fluoro-2-methoxyphenyl)-2-chloroethanone
CID 171018548
(4-cyano-2,6-difluorophenyl) acetate
CID 151898327
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile
CID 171017791
3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile
CID 171017686
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile?
The IUPAC name of 3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile (CID 171022329) is 3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile.
What is the SMILES notation for 3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile?
The canonical SMILES for 3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile is COc1c(F)cc(C#N)cc1C(=O)CCl.
What is the InChIKey of 3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile?
The InChIKey is MCLNOBMSWUHKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO2/c1-15-10-7(9(14)4-11)2-6(5-13)3-8(10)12/h2-3H,4H2,1H3.
What are the key properties of 3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile?
3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile has a molecular weight of 227.62 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile is sourced from PubChem (CID 171022329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).