ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate

C12H10F2INO2 — CID 134655241

IUPACethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate
SMILESCCOC(=O)Cc1cc(I)c(C#N)cc1C(F)F
InChIInChI=1S/C12H10F2INO2/c1-2-18-11(17)5-7-4-10(15)8(6-16)3-9(7)12(13)14/h3-4,12H,2,5H2,1H3
InChIKeyQAPJMWKKHQJRGV-UHFFFAOYSA-N
MW365.12 g/mol
LogP3.21
Rot. Bonds4

About ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate

ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate (PubChem CID 134655241) has the molecular formula C12H10F2INO2 and a molecular weight of 365.12 g/mol. Its IUPAC name is ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate
PubChem CID134655241
Molecular FormulaC12H10F2INO2
Molecular Weight365.12 g/mol
Exact Mass364.97
IUPAC Nameethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate
SMILESCCOC(=O)Cc1cc(I)c(C#N)cc1C(F)F
InChIInChI=1S/C12H10F2INO2/c1-2-18-11(17)5-7-4-10(15)8(6-16)3-9(7)12(13)14/h3-4,12H,2,5H2,1H3
InChIKeyQAPJMWKKHQJRGV-UHFFFAOYSA-N
XLogP3.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.12
LogP ≤ 53.21
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-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate
CID 134654019
ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate
CID 134633432
ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655230
ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate
CID 134654815
ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
CID 134654491
ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133091237
ethyl 2-[4-cyano-3-(difluoromethyl)-5-iodophenyl]acetate
CID 134653725
ethyl 2-[2-cyano-4-(difluoromethyl)-5-nitrophenyl]acetate
CID 134653703
ethyl 2-[2-cyano-6-(difluoromethyl)-5-iodo-3-pyridinyl]acetate
CID 134674384
ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134685014
ethyl 2-[5-cyano-4-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654666

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate?
The IUPAC name of ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate (CID 134655241) is ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate?
The canonical SMILES for ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate is CCOC(=O)Cc1cc(I)c(C#N)cc1C(F)F.
What is the InChIKey of ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate?
The InChIKey is QAPJMWKKHQJRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2INO2/c1-2-18-11(17)5-7-4-10(15)8(6-16)3-9(7)12(13)14/h3-4,12H,2,5H2,1H3.
What are the key properties of ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate?
ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate has a molecular weight of 365.12 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate is sourced from PubChem (CID 134655241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).