ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate

C11H8F2INO3 — CID 134651625

IUPACethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate
SMILESCCOC(=O)c1c(I)cc(OC(F)F)cc1C#N
InChIInChI=1S/C11H8F2INO3/c1-2-17-10(16)9-6(5-15)3-7(4-8(9)14)18-11(12)13/h3-4,11H,2H2,1H3
InChIKeyGGNBVHGPRPIXHM-UHFFFAOYSA-N
MW367.09 g/mol
LogP2.94
Rot. Bonds4

About ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate

ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate (PubChem CID 134651625) has the molecular formula C11H8F2INO3 and a molecular weight of 367.09 g/mol. Its IUPAC name is ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate
PubChem CID134651625
Molecular FormulaC11H8F2INO3
Molecular Weight367.09 g/mol
Exact Mass366.95
IUPAC Nameethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate
SMILESCCOC(=O)c1c(I)cc(OC(F)F)cc1C#N
InChIInChI=1S/C11H8F2INO3/c1-2-17-10(16)9-6(5-15)3-7(4-8(9)14)18-11(12)13/h3-4,11H,2H2,1H3
InChIKeyGGNBVHGPRPIXHM-UHFFFAOYSA-N
XLogP2.94
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.09
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate
CID 134650203
methyl 2-amino-6-cyano-4-(difluoromethoxy)benzoate
CID 171023609
ethyl 2-[2-chloro-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134653060
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate
CID 171011344
methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate
CID 134646242
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
CID 134641311
ethyl 4-(bromomethyl)-2-cyano-6-(difluoromethyl)benzoate
CID 134650659
ethyl 2-bromo-4-chloro-6-cyanobenzoate
CID 131580896
ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate
CID 134651548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate?
The IUPAC name of ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate (CID 134651625) is ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate.
What is the SMILES notation for ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate?
The canonical SMILES for ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate is CCOC(=O)c1c(I)cc(OC(F)F)cc1C#N.
What is the InChIKey of ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate?
The InChIKey is GGNBVHGPRPIXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2INO3/c1-2-17-10(16)9-6(5-15)3-7(4-8(9)14)18-11(12)13/h3-4,11H,2H2,1H3.
What are the key properties of ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate?
ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate has a molecular weight of 367.09 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-(difluoromethoxy)-6-iodobenzoate is sourced from PubChem (CID 134651625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).