ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate

C12H10ClF2NO2 — CID 134651184

IUPACethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate
SMILESCCOC(=O)c1cc(CCl)c(C#N)c(C(F)F)c1
InChIInChI=1S/C12H10ClF2NO2/c1-2-18-12(17)7-3-8(5-13)10(6-16)9(4-7)11(14)15/h3-4,11H,2,5H2,1H3
InChIKeyCAGZEYVFEWXWIO-UHFFFAOYSA-N
MW273.67 g/mol
LogP3.41
Rot. Bonds4

About ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate

ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate (PubChem CID 134651184) has the molecular formula C12H10ClF2NO2 and a molecular weight of 273.67 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate
PubChem CID134651184
Molecular FormulaC12H10ClF2NO2
Molecular Weight273.67 g/mol
Exact Mass273.04
IUPAC Nameethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate
SMILESCCOC(=O)c1cc(CCl)c(C#N)c(C(F)F)c1
InChIInChI=1S/C12H10ClF2NO2/c1-2-18-12(17)7-3-8(5-13)10(6-16)9(4-7)11(14)15/h3-4,11H,2,5H2,1H3
InChIKeyCAGZEYVFEWXWIO-UHFFFAOYSA-N
XLogP3.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 53.41
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-fluorobenzoate
CID 131572689
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethoxy)benzoate
CID 134651155
ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651258
ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 133106560
ethyl 6-chloro-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134674106
ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
CID 131265762
ethyl 3-cyano-5-(difluoromethyl)-4-(hydroxymethyl)benzoate
CID 134641713
ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate
CID 134651181
ethyl 6-amino-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134664578
ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate
CID 133107206
ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614504
ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate
CID 134654799

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate?
The IUPAC name of ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate (CID 134651184) is ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate?
The canonical SMILES for ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate is CCOC(=O)c1cc(CCl)c(C#N)c(C(F)F)c1.
What is the InChIKey of ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate?
The InChIKey is CAGZEYVFEWXWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2NO2/c1-2-18-12(17)7-3-8(5-13)10(6-16)9(4-7)11(14)15/h3-4,11H,2,5H2,1H3.
What are the key properties of ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate?
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate has a molecular weight of 273.67 g/mol, XLogP of 3.41, 4 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-(difluoromethyl)benzoate is sourced from PubChem (CID 134651184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).