1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene

C11H13F2IO2 — CID 126481939

IUPAC1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene
SMILESCCOC(F)(F)C(I)c1ccc(OC)cc1
InChIInChI=1S/C11H13F2IO2/c1-3-16-11(12,13)10(14)8-4-6-9(15-2)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyASRHESNTLCKGFE-UHFFFAOYSA-N
MW342.12 g/mol
LogP3.80
Rot. Bonds5

About 1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene

1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene (PubChem CID 126481939) has the molecular formula C11H13F2IO2 and a molecular weight of 342.12 g/mol. Its IUPAC name is 1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene
PubChem CID126481939
Molecular FormulaC11H13F2IO2
Molecular Weight342.12 g/mol
Exact Mass341.99
IUPAC Name1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene
SMILESCCOC(F)(F)C(I)c1ccc(OC)cc1
InChIInChI=1S/C11H13F2IO2/c1-3-16-11(12,13)10(14)8-4-6-9(15-2)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyASRHESNTLCKGFE-UHFFFAOYSA-N
XLogP3.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[ethoxy(difluoro)methyl]-4-methoxybenzene
CID 102488284
1-[fluoro-(4-methoxyphenyl)methyl]-4-methoxybenzene
CID 15206991
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
1-(1,1-diethoxypropyl)-4-methoxybenzene
CID 56637922
(1R)-2-diethoxyphosphoryl-2,2-difluoro-1-(4-methoxyphenyl)ethanamine
CID 177387905
N-ethyl-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-amine
CID 64567410
(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
CID 125476618
1-methoxy-4-(3-methylpentan-2-yl)benzene
CID 138976766
[(1R)-1-(4-methoxyphenyl)propyl]azanium
CID 2496559
1-(3,3-dimethylpentan-2-yl)-4-methoxybenzene
CID 173309676
(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 171239899
[3,3,3-trifluoro-1-(4-methoxyphenyl)propyl]hydrazine
CID 105206009

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene?
The IUPAC name of 1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene (CID 126481939) is 1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene.
What is the SMILES notation for 1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene?
The canonical SMILES for 1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene is CCOC(F)(F)C(I)c1ccc(OC)cc1.
What is the InChIKey of 1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene?
The InChIKey is ASRHESNTLCKGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2IO2/c1-3-16-11(12,13)10(14)8-4-6-9(15-2)7-5-8/h4-7,10H,3H2,1-2H3.
What are the key properties of 1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene?
1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene has a molecular weight of 342.12 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-2,2-difluoro-1-iodoethyl)-4-methoxybenzene is sourced from PubChem (CID 126481939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).