ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate

C12H10F2INO3 — CID 134653910

IUPACethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate
SMILESCCOC(=O)Cc1ccc(I)c(OC(F)F)c1C#N
InChIInChI=1S/C12H10F2INO3/c1-2-18-10(17)5-7-3-4-9(15)11(8(7)6-16)19-12(13)14/h3-4,12H,2,5H2,1H3
InChIKeyDKFLQZZDTFHLDH-UHFFFAOYSA-N
MW381.12 g/mol
LogP2.87
Rot. Bonds5

About ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate

ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate (PubChem CID 134653910) has the molecular formula C12H10F2INO3 and a molecular weight of 381.12 g/mol. Its IUPAC name is ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate
PubChem CID134653910
Molecular FormulaC12H10F2INO3
Molecular Weight381.12 g/mol
Exact Mass380.97
IUPAC Nameethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate
SMILESCCOC(=O)Cc1ccc(I)c(OC(F)F)c1C#N
InChIInChI=1S/C12H10F2INO3/c1-2-18-10(17)5-7-3-4-9(15)11(8(7)6-16)19-12(13)14/h3-4,12H,2,5H2,1H3
InChIKeyDKFLQZZDTFHLDH-UHFFFAOYSA-N
XLogP2.87
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.12
LogP ≤ 52.87
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 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate
CID 134653788
ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate
CID 134655360
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134640236
ethyl 2-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513
ethyl 2-[3-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652163
ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate
CID 134654457
ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134655734
ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate
CID 134654800
ethyl 2-[4-(bromomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652609
ethyl 2-[4-(chloromethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134633310
ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate
CID 134632991

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate (CID 134653910) is ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate is CCOC(=O)Cc1ccc(I)c(OC(F)F)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate?
The InChIKey is DKFLQZZDTFHLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2INO3/c1-2-18-10(17)5-7-3-4-9(15)11(8(7)6-16)19-12(13)14/h3-4,12H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate?
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate has a molecular weight of 381.12 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate is sourced from PubChem (CID 134653910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).