1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone

C10H9F2IO2 — CID 131629632

IUPAC1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C)c(I)c1OC(F)F
InChIInChI=1S/C10H9F2IO2/c1-5-3-4-7(6(2)14)9(8(5)13)15-10(11)12/h3-4,10H,1-2H3
InChIKeyCFKDQAXQDIDYQV-UHFFFAOYSA-N
MW326.08 g/mol
LogP3.40
Rot. Bonds3

About 1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone

1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone (PubChem CID 131629632) has the molecular formula C10H9F2IO2 and a molecular weight of 326.08 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone
PubChem CID131629632
Molecular FormulaC10H9F2IO2
Molecular Weight326.08 g/mol
Exact Mass325.96
IUPAC Name1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C)c(I)c1OC(F)F
InChIInChI=1S/C10H9F2IO2/c1-5-3-4-7(6(2)14)9(8(5)13)15-10(11)12/h3-4,10H,1-2H3
InChIKeyCFKDQAXQDIDYQV-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.08
LogP ≤ 53.40
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

1-[2-(difluoromethoxy)-3-fluoro-4-methylphenyl]ethanone
CID 131616132
1-[2-amino-3-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171027157
1-[2-chloro-3-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171006355
1-[2-(difluoromethoxy)-6-iodo-3-methylphenyl]ethanone
CID 131616291
1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171032142
1-[3-(difluoromethoxy)-4-fluoro-2-methylphenyl]ethanone
CID 131615132
1-(2-fluoro-3-iodo-4-methylphenyl)ethanone
CID 171022516
3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde
CID 171006600
1-[4-(difluoromethoxy)-3,5-dimethylphenyl]ethanone
CID 131525563
2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid
CID 171026428
1-[3-bromo-2-(difluoromethoxy)phenyl]ethanone
CID 171027893
1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 171016673

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone?
The IUPAC name of 1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone (CID 131629632) is 1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone?
The canonical SMILES for 1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone is CC(=O)c1ccc(C)c(I)c1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone?
The InChIKey is CFKDQAXQDIDYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2IO2/c1-5-3-4-7(6(2)14)9(8(5)13)15-10(11)12/h3-4,10H,1-2H3.
What are the key properties of 1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone?
1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone has a molecular weight of 326.08 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone is sourced from PubChem (CID 131629632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).