ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate

C12H10BrF2NO2 — CID 134650659

IUPACethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate
SMILESCCOC(=O)c1c(C#N)cc(CBr)cc1C(F)F
InChIInChI=1S/C12H10BrF2NO2/c1-2-18-12(17)10-8(6-16)3-7(5-13)4-9(10)11(14)15/h3-4,11H,2,5H2,1H3
InChIKeyQWDJNDAKAKRCTE-UHFFFAOYSA-N
MW318.12 g/mol
LogP3.57
Rot. Bonds4

About ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate

ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate (PubChem CID 134650659) has the molecular formula C12H10BrF2NO2 and a molecular weight of 318.12 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate
PubChem CID134650659
Molecular FormulaC12H10BrF2NO2
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Nameethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate
SMILESCCOC(=O)c1c(C#N)cc(CBr)cc1C(F)F
InChIInChI=1S/C12H10BrF2NO2/c1-2-18-12(17)10-8(6-16)3-7(5-13)4-9(10)11(14)15/h3-4,11H,2,5H2,1H3
InChIKeyQWDJNDAKAKRCTE-UHFFFAOYSA-N
XLogP3.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 53.57
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 4-(bromomethyl)-2-cyano-6-ethylbenzoate
CID 134650671
ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
CID 134650646
ethyl 6-(bromomethyl)-2-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 133107641
ethyl 2-(bromomethyl)-6-cyano-4-hydroxybenzoate
CID 131459516
ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate
CID 131281418
ethyl 2-cyano-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 134673857
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 133104522
ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate
CID 134650203
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320
ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate
CID 134645280
ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 133107669

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate?
The IUPAC name of ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate (CID 134650659) is ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate.
What is the SMILES notation for ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate?
The canonical SMILES for ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate is CCOC(=O)c1c(C#N)cc(CBr)cc1C(F)F.
What is the InChIKey of ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate?
The InChIKey is QWDJNDAKAKRCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO2/c1-2-18-12(17)10-8(6-16)3-7(5-13)4-9(10)11(14)15/h3-4,11H,2,5H2,1H3.
What are the key properties of ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate?
ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate has a molecular weight of 318.12 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate is sourced from PubChem (CID 134650659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).