ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate

C11H9ClFNO2 — CID 131572700

IUPACethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate
SMILESCCOC(=O)c1c(C#N)ccc(F)c1CCl
InChIInChI=1S/C11H9ClFNO2/c1-2-16-11(15)10-7(6-14)3-4-9(13)8(10)5-12/h3-4H,2,5H2,1H3
InChIKeyGFRDFKWQZQOSMM-UHFFFAOYSA-N
MW241.65 g/mol
LogP2.61
Rot. Bonds3

About ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate

ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate (PubChem CID 131572700) has the molecular formula C11H9ClFNO2 and a molecular weight of 241.65 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate
PubChem CID131572700
Molecular FormulaC11H9ClFNO2
Molecular Weight241.65 g/mol
Exact Mass241.03
IUPAC Nameethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate
SMILESCCOC(=O)c1c(C#N)ccc(F)c1CCl
InChIInChI=1S/C11H9ClFNO2/c1-2-16-11(15)10-7(6-14)3-4-9(13)8(10)5-12/h3-4H,2,5H2,1H3
InChIKeyGFRDFKWQZQOSMM-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(bromomethyl)-6-cyano-3-fluorobenzoate
CID 131603060
ethyl 2-(chloromethyl)-6-cyano-3-ethylbenzoate
CID 134651208
ethyl 6-cyano-3-fluoro-2-iodobenzoate
CID 131531974
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate
CID 131474162
ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
CID 134650125
ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate
CID 134645280
ethyl 2-(2-bromo-3-cyano-6-fluorophenyl)acetate
CID 134652489
ethyl 6-bromo-3-cyano-2-ethylbenzoate
CID 134650290
ethyl 6-cyano-2,3-diiodobenzoate
CID 134644151
ethyl 3-chloro-6-cyano-2-methoxybenzoate
CID 134650423
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate?
The IUPAC name of ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate (CID 131572700) is ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate.
What is the SMILES notation for ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate?
The canonical SMILES for ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate is CCOC(=O)c1c(C#N)ccc(F)c1CCl.
What is the InChIKey of ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate?
The InChIKey is GFRDFKWQZQOSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO2/c1-2-16-11(15)10-7(6-14)3-4-9(13)8(10)5-12/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate?
ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate has a molecular weight of 241.65 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-6-cyano-3-fluorobenzoate is sourced from PubChem (CID 131572700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).