ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate

C12H10ClF2NO2 — CID 134651181

IUPACethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)F)c(CCl)c1C#N
InChIInChI=1S/C12H10ClF2NO2/c1-2-18-12(17)8-4-3-7(11(14)15)9(5-13)10(8)6-16/h3-4,11H,2,5H2,1H3
InChIKeyOFPZHJVRPXOROJ-UHFFFAOYSA-N
MW273.67 g/mol
LogP3.41
Rot. Bonds4

About ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate

ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate (PubChem CID 134651181) has the molecular formula C12H10ClF2NO2 and a molecular weight of 273.67 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate
PubChem CID134651181
Molecular FormulaC12H10ClF2NO2
Molecular Weight273.67 g/mol
Exact Mass273.04
IUPAC Nameethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)F)c(CCl)c1C#N
InChIInChI=1S/C12H10ClF2NO2/c1-2-18-12(17)8-4-3-7(11(14)15)9(5-13)10(8)6-16/h3-4,11H,2,5H2,1H3
InChIKeyOFPZHJVRPXOROJ-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 2-cyano-4-(difluoromethyl)-3-iodobenzoate
CID 134642291
ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate
CID 131459558
3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
CID 131378688
ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 134641722
ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651520
6-acetyl-3-(difluoromethyl)-2-ethylbenzonitrile
CID 131257448
ethyl 2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642270
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate
CID 134651184
ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate
CID 134643710
ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate
CID 133097606
ethyl 4-(chloromethyl)-2-cyano-3-methoxybenzoate
CID 134651296
ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 133106560

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate?
The IUPAC name of ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate (CID 134651181) is ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate?
The canonical SMILES for ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)F)c(CCl)c1C#N.
What is the InChIKey of ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate?
The InChIKey is OFPZHJVRPXOROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2NO2/c1-2-18-12(17)8-4-3-7(11(14)15)9(5-13)10(8)6-16/h3-4,11H,2,5H2,1H3.
What are the key properties of ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate?
ethyl 3-(chloromethyl)-2-cyano-4-(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)-2-cyano-4-(difluoromethyl)benzoate is sourced from PubChem (CID 134651181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).