ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate

C11H8F2INO2 — CID 134641722

IUPACethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate
SMILESCCOC(=O)c1ccc(C(F)F)c(C#N)c1I
InChIInChI=1S/C11H8F2INO2/c1-2-17-11(16)7-4-3-6(10(12)13)8(5-15)9(7)14/h3-4,10H,2H2,1H3
InChIKeyVILFZRJTZATJJV-UHFFFAOYSA-N
MW351.09 g/mol
LogP3.28
Rot. Bonds3

About ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate

ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate (PubChem CID 134641722) has the molecular formula C11H8F2INO2 and a molecular weight of 351.09 g/mol. Its IUPAC name is ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate
PubChem CID134641722
Molecular FormulaC11H8F2INO2
Molecular Weight351.09 g/mol
Exact Mass350.96
IUPAC Nameethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate
SMILESCCOC(=O)c1ccc(C(F)F)c(C#N)c1I
InChIInChI=1S/C11H8F2INO2/c1-2-17-11(16)7-4-3-6(10(12)13)8(5-15)9(7)14/h3-4,10H,2H2,1H3
InChIKeyVILFZRJTZATJJV-UHFFFAOYSA-N
XLogP3.28
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.09
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-4-(difluoromethyl)-3-iodobenzoate
CID 134642291
ethyl 3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoate
CID 134651181
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate
CID 134643710
ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate
CID 118496136
methyl 3-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134646941
ethyl 4-cyano-3-hydroxy-2-iodobenzoate
CID 131475258
ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate
CID 134684272
ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate
CID 134651759
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate
CID 133097606
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate?
The IUPAC name of ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate (CID 134641722) is ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate.
What is the SMILES notation for ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate?
The canonical SMILES for ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate is CCOC(=O)c1ccc(C(F)F)c(C#N)c1I.
What is the InChIKey of ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate?
The InChIKey is VILFZRJTZATJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2INO2/c1-2-17-11(16)7-4-3-6(10(12)13)8(5-15)9(7)14/h3-4,10H,2H2,1H3.
What are the key properties of ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate?
ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate has a molecular weight of 351.09 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-(difluoromethyl)-2-iodobenzoate is sourced from PubChem (CID 134641722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).