ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate

C12H10BrF2NO2 — CID 134650646

IUPACethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)c(C(F)F)cc1CBr
InChIInChI=1S/C12H10BrF2NO2/c1-2-18-12(17)10-4-8(6-16)9(11(14)15)3-7(10)5-13/h3-4,11H,2,5H2,1H3
InChIKeyDVKLGPZQETWSOS-UHFFFAOYSA-N
MW318.12 g/mol
LogP3.57
Rot. Bonds4

About ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate

ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate (PubChem CID 134650646) has the molecular formula C12H10BrF2NO2 and a molecular weight of 318.12 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
PubChem CID134650646
Molecular FormulaC12H10BrF2NO2
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Nameethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)c(C(F)F)cc1CBr
InChIInChI=1S/C12H10BrF2NO2/c1-2-18-12(17)10-4-8(6-16)9(11(14)15)3-7(10)5-13/h3-4,11H,2,5H2,1H3
InChIKeyDVKLGPZQETWSOS-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 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320
ethyl 3-(bromomethyl)-6-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 133107669
ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614504
ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate
CID 134650659
ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134643664
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
ethyl 5-bromo-4-(bromomethyl)-2-cyanobenzoate
CID 131469687
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650767
ethyl 6-chloro-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 86618293
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate?
The IUPAC name of ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate (CID 134650646) is ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate is CCOC(=O)c1cc(C#N)c(C(F)F)cc1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate?
The InChIKey is DVKLGPZQETWSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO2/c1-2-18-12(17)10-4-8(6-16)9(11(14)15)3-7(10)5-13/h3-4,11H,2,5H2,1H3.
What are the key properties of ethyl 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate?
ethyl 2-(bromomethyl)-5-cyano-4-(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 2-(bromomethyl)-5-cyano-4-(difluoromethyl)benzoate is sourced from PubChem (CID 134650646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).