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

C11H8ClF2NO2 — CID 134646376

IUPACmethyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C#N)c(C(F)F)c1CCl
InChIInChI=1S/C11H8ClF2NO2/c1-17-11(16)7-3-2-6(5-15)9(10(13)14)8(7)4-12/h2-3,10H,4H2,1H3
InChIKeyMHTNURRGNREMOS-UHFFFAOYSA-N
MW259.64 g/mol
LogP3.02
Rot. Bonds3

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

methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate (PubChem CID 134646376) has the molecular formula C11H8ClF2NO2 and a molecular weight of 259.64 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate
PubChem CID134646376
Molecular FormulaC11H8ClF2NO2
Molecular Weight259.64 g/mol
Exact Mass259.02
IUPAC Namemethyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C#N)c(C(F)F)c1CCl
InChIInChI=1S/C11H8ClF2NO2/c1-17-11(16)7-3-2-6(5-15)9(10(13)14)8(7)4-12/h2-3,10H,4H2,1H3
InChIKeyMHTNURRGNREMOS-UHFFFAOYSA-N
XLogP3.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 53.02
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

methyl 2-[6-(chloromethyl)-3-cyano-2-(difluoromethyl)phenyl]acetate
CID 134635667
methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
CID 134646983
methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
CID 134646409
methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate
CID 131340499
methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134646482
methyl 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134647038
methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate
CID 131458671
methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate
CID 131554687
methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate
CID 134649545
methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134613776
methyl 3-bromo-4-cyano-2-ethylbenzoate
CID 131265914
methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate
CID 131374941

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate?
The IUPAC name of methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate (CID 134646376) is methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate.
What is the SMILES notation for methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate?
The canonical SMILES for methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate is COC(=O)c1ccc(C#N)c(C(F)F)c1CCl.
What is the InChIKey of methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate?
The InChIKey is MHTNURRGNREMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2NO2/c1-17-11(16)7-3-2-6(5-15)9(10(13)14)8(7)4-12/h2-3,10H,4H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate?
methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate has a molecular weight of 259.64 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-4-cyano-3-(difluoromethyl)benzoate is sourced from PubChem (CID 134646376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).