1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone

C10H9F2IO2 — CID 131590701

IUPAC1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(F)F)cc(C(C)=O)c1I
InChIInChI=1S/C10H9F2IO2/c1-5(14)7-3-6(10(11)12)4-8(15-2)9(7)13/h3-4,10H,1-2H3
InChIKeyHQOZYHPWZXKUNE-UHFFFAOYSA-N
MW326.08 g/mol
LogP3.44
Rot. Bonds3

About 1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone

1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone (PubChem CID 131590701) has the molecular formula C10H9F2IO2 and a molecular weight of 326.08 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone
PubChem CID131590701
Molecular FormulaC10H9F2IO2
Molecular Weight326.08 g/mol
Exact Mass325.96
IUPAC Name1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(F)F)cc(C(C)=O)c1I
InChIInChI=1S/C10H9F2IO2/c1-5(14)7-3-6(10(11)12)4-8(15-2)9(7)13/h3-4,10H,1-2H3
InChIKeyHQOZYHPWZXKUNE-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
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-[3-(difluoromethoxy)-5-(difluoromethyl)-2-iodophenyl]ethanone
CID 171031583
3-acetyl-4-iodo-5-methoxybenzonitrile
CID 171025299
1-[3-bromo-5-(difluoromethyl)-2-methoxyphenyl]ethanone
CID 131569733
1-[5-(1-fluoroethyl)-2-methoxyphenyl]ethanone
CID 84666890
1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone
CID 171032479
3-acetyl-5-(difluoromethoxy)-4-iodobenzaldehyde
CID 171032052
2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
CID 134619123
2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid
CID 117331891
1-[3-bromo-5-(difluoromethyl)-2-hydroxyphenyl]ethanone
CID 131573369
1-(3-chloro-4-iodo-5-methoxyphenyl)ethanone
CID 171002773
1-[5-chloro-3-(difluoromethyl)-2-iodophenyl]ethanone
CID 171009758
1-[2-(difluoromethyl)-3-methoxyphenyl]ethanone
CID 84669251

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone (CID 131590701) is 1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone is COc1cc(C(F)F)cc(C(C)=O)c1I.
What is the InChIKey of 1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone?
The InChIKey is HQOZYHPWZXKUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2IO2/c1-5(14)7-3-6(10(11)12)4-8(15-2)9(7)13/h3-4,10H,1-2H3.
What are the key properties of 1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone?
1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone has a molecular weight of 326.08 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-2-iodo-3-methoxyphenyl]ethanone is sourced from PubChem (CID 131590701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).