1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone

C10H6F5IO2 — CID 171032155

IUPAC1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(I)c(C(F)(F)F)c(OC(F)F)c1
InChIInChI=1S/C10H6F5IO2/c1-4(17)5-2-6(16)8(10(13,14)15)7(3-5)18-9(11)12/h2-3,9H,1H3
InChIKeyAUHNMEDIOLMVKD-UHFFFAOYSA-N
MW380.05 g/mol
LogP4.11
Rot. Bonds3

About 1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone

1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 171032155) has the molecular formula C10H6F5IO2 and a molecular weight of 380.05 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone
PubChem CID171032155
Molecular FormulaC10H6F5IO2
Molecular Weight380.05 g/mol
Exact Mass379.93
IUPAC Name1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(I)c(C(F)(F)F)c(OC(F)F)c1
InChIInChI=1S/C10H6F5IO2/c1-4(17)5-2-6(16)8(10(13,14)15)7(3-5)18-9(11)12/h2-3,9H,1H3
InChIKeyAUHNMEDIOLMVKD-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.05
LogP ≤ 54.11
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-iodo-5-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 131309524
5-chloro-1-(difluoromethoxy)-3-iodo-2-(trifluoromethyl)benzene
CID 171004930
1-[3-(difluoromethoxy)-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 171031801
1-[3-chloro-5-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171006356
1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone
CID 131616126
1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]ethanone
CID 170997927
1-[3-(difluoromethoxy)-4-iodo-5-nitrophenyl]ethanone
CID 171032183
1-[3-(difluoromethoxy)-5-ethyl-4-methylphenyl]ethanone
CID 171031742
1-[5-bromo-2-(difluoromethoxy)-4-iodophenyl]ethanone
CID 131597786
1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171032142
4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde
CID 171032070
5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile
CID 171028297

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone (CID 171032155) is 1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(I)c(C(F)(F)F)c(OC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AUHNMEDIOLMVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F5IO2/c1-4(17)5-2-6(16)8(10(13,14)15)7(3-5)18-9(11)12/h2-3,9H,1H3.
What are the key properties of 1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone?
1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 380.05 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-5-iodo-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171032155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).