1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone

C11H11F2IO2 — CID 171032479

IUPAC1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone
SMILESCCOc1c(I)cc(C(F)F)cc1C(C)=O
InChIInChI=1S/C11H11F2IO2/c1-3-16-10-8(6(2)15)4-7(11(12)13)5-9(10)14/h4-5,11H,3H2,1-2H3
InChIKeyCEAMHFPRRYJTJZ-UHFFFAOYSA-N
MW340.11 g/mol
LogP3.83
Rot. Bonds4

About 1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone

1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone (PubChem CID 171032479) has the molecular formula C11H11F2IO2 and a molecular weight of 340.11 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone
PubChem CID171032479
Molecular FormulaC11H11F2IO2
Molecular Weight340.11 g/mol
Exact Mass339.98
IUPAC Name1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone
SMILESCCOc1c(I)cc(C(F)F)cc1C(C)=O
InChIInChI=1S/C11H11F2IO2/c1-3-16-10-8(6(2)15)4-7(11(12)13)5-9(10)14/h4-5,11H,3H2,1-2H3
InChIKeyCEAMHFPRRYJTJZ-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.11
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-3,5-diiodobenzamide
CID 24834347
1-[3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 170996432
1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone
CID 131590701
1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone
CID 131569733
1-[3-(difluoromethyl)-2-ethoxy-5-nitrophenyl]ethanone
CID 171032489
4-ethoxy-3,5-diiodobenzoic acid
CID 91972425
2-ethoxy-3,5-diiodobenzamide
CID 132591548
1-(2-ethoxy-3,5-difluorophenyl)ethanone
CID 83880634
1-[3-(difluoromethoxy)-5-(difluoromethyl)-2-iodophenyl]ethanone
CID 171031583
1-[5-(difluoromethyl)-4-ethyl-2-iodophenyl]ethanone
CID 131629712
butyl 3-acetyl-4-butoxy-5-iodobenzoate
CID 10621907
1-[3-ethoxy-4-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171020983

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone?
The IUPAC name of 1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone (CID 171032479) is 1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone.
What is the SMILES notation for 1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone?
The canonical SMILES for 1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone is CCOc1c(I)cc(C(F)F)cc1C(C)=O.
What is the InChIKey of 1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone?
The InChIKey is CEAMHFPRRYJTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2IO2/c1-3-16-10-8(6(2)15)4-7(11(12)13)5-9(10)14/h4-5,11H,3H2,1-2H3.
What are the key properties of 1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone?
1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone has a molecular weight of 340.11 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone is sourced from PubChem (CID 171032479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).