methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate

C11H9ClFNO2 — CID 131413127

IUPACmethyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate
SMILESCOC(=O)Cc1cc(F)cc(CCl)c1C#N
InChIInChI=1S/C11H9ClFNO2/c1-16-11(15)4-7-2-9(13)3-8(5-12)10(7)6-14/h2-3H,4-5H2,1H3
InChIKeyLKFPOVVUVKJBHX-UHFFFAOYSA-N
MW241.65 g/mol
LogP2.15
Rot. Bonds3

About methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate

methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate (PubChem CID 131413127) has the molecular formula C11H9ClFNO2 and a molecular weight of 241.65 g/mol. Its IUPAC name is methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate
PubChem CID131413127
Molecular FormulaC11H9ClFNO2
Molecular Weight241.65 g/mol
Exact Mass241.03
IUPAC Namemethyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate
SMILESCOC(=O)Cc1cc(F)cc(CCl)c1C#N
InChIInChI=1S/C11H9ClFNO2/c1-16-11(15)4-7-2-9(13)3-8(5-12)10(7)6-14/h2-3H,4-5H2,1H3
InChIKeyLKFPOVVUVKJBHX-UHFFFAOYSA-N
XLogP2.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate 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

methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
CID 131492554
methyl 2-[2-(chloromethyl)-5-cyano-4-fluorophenyl]acetate
CID 131413132
methyl 2-[3-(chloromethyl)-2-cyano-4-fluorophenyl]acetate
CID 131413135
methyl 2-[2-(chloromethyl)-4,5-difluorophenyl]acetate
CID 171019400
methyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 131413123
ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate
CID 134653093
methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134635282
methyl 2-[3-(chloromethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134635019
methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
CID 171020528
methyl 2-[4-(chloromethyl)-5-cyano-2-methylphenyl]acetate
CID 131372818
methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
CID 134614082

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate?
The IUPAC name of methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate (CID 131413127) is methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate is COC(=O)Cc1cc(F)cc(CCl)c1C#N.
What is the InChIKey of methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate?
The InChIKey is LKFPOVVUVKJBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO2/c1-16-11(15)4-7-2-9(13)3-8(5-12)10(7)6-14/h2-3H,4-5H2,1H3.
What are the key properties of methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate?
methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate has a molecular weight of 241.65 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate is sourced from PubChem (CID 131413127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).