ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate

C11H9ClFNO2 — CID 131572689

IUPACethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)c(C#N)c(CCl)c1
InChIInChI=1S/C11H9ClFNO2/c1-2-16-11(15)7-3-8(5-12)9(6-14)10(13)4-7/h3-4H,2,5H2,1H3
InChIKeyAOQAFULYDQFQMF-UHFFFAOYSA-N
MW241.65 g/mol
LogP2.61
Rot. Bonds3

About ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate

ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate (PubChem CID 131572689) has the molecular formula C11H9ClFNO2 and a molecular weight of 241.65 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate
PubChem CID131572689
Molecular FormulaC11H9ClFNO2
Molecular Weight241.65 g/mol
Exact Mass241.03
IUPAC Nameethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)c(C#N)c(CCl)c1
InChIInChI=1S/C11H9ClFNO2/c1-2-16-11(15)7-3-8(5-12)9(6-14)10(13)4-7/h3-4H,2,5H2,1H3
InChIKeyAOQAFULYDQFQMF-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 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate
CID 134651184
ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651258
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate
CID 134651155
ethyl 4-cyano-3-fluoro-5-methoxybenzoate
CID 134644139
ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
CID 131265762
ethyl 4-cyano-3-fluoro-5-nitrobenzoate
CID 134645242
methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate
CID 131530370
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 2-[2-(chloromethyl)-4-cyano-5-fluorophenyl]acetate
CID 134632088
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265765

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate?
The IUPAC name of ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate (CID 131572689) is ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate.
What is the SMILES notation for ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate?
The canonical SMILES for ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate is CCOC(=O)c1cc(F)c(C#N)c(CCl)c1.
What is the InChIKey of ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate?
The InChIKey is AOQAFULYDQFQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO2/c1-2-16-11(15)7-3-8(5-12)9(6-14)10(13)4-7/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate?
ethyl 3-(chloromethyl)-4-cyano-5-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 3-(chloromethyl)-4-cyano-5-fluorobenzoate is sourced from PubChem (CID 131572689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).