1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone

C9H5ClF3IO2 — CID 171009086

IUPAC1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(OC(F)(F)F)cc1I
InChIInChI=1S/C9H5ClF3IO2/c1-4(15)5-2-6(10)8(3-7(5)14)16-9(11,12)13/h2-3H,1H3
InChIKeyYTZASLJBVWNPJC-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.05
Rot. Bonds2

About 1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone

1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171009086) has the molecular formula C9H5ClF3IO2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone
PubChem CID171009086
Molecular FormulaC9H5ClF3IO2
Molecular Weight364.49 g/mol
Exact Mass363.90
IUPAC Name1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(OC(F)(F)F)cc1I
InChIInChI=1S/C9H5ClF3IO2/c1-4(15)5-2-6(10)8(3-7(5)14)16-9(11,12)13/h2-3H,1H3
InChIKeyYTZASLJBVWNPJC-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.05
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-bromo-4-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171032832
1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone
CID 171009846
1-chloro-5-fluoro-4-iodo-2-(trifluoromethoxy)benzene
CID 171002131
1-[2-chloro-4-iodo-6-(trifluoromethoxy)phenyl]ethanone
CID 171005954
1-[2-chloro-6-iodo-3-(trifluoromethoxy)phenyl]ethanone
CID 171006044
1-(5-chloro-4-hydroxy-2-iodophenyl)ethanone
CID 171008729
1-[2-chloro-3-methyl-4-(trifluoromethoxy)phenyl]ethanone
CID 171001667
1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone
CID 171005603
1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone
CID 170909672
2-amino-4-chloro-5-(trifluoromethoxy)benzamide
CID 119015619
1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone
CID 171006054
1-[5-bromo-2-fluoro-4-(trifluoromethoxy)phenyl]ethanone
CID 131629056

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone (CID 171009086) is 1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone is CC(=O)c1cc(Cl)c(OC(F)(F)F)cc1I.
What is the InChIKey of 1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is YTZASLJBVWNPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3IO2/c1-4(15)5-2-6(10)8(3-7(5)14)16-9(11,12)13/h2-3H,1H3.
What are the key properties of 1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone?
1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 364.49 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171009086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).