2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone

C9H5ClF3IO — CID 130132483

IUPAC2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CCl)c1cc(I)cc(C(F)(F)F)c1
InChIInChI=1S/C9H5ClF3IO/c10-4-8(15)5-1-6(9(11,12)13)3-7(14)2-5/h1-3H,4H2
InChIKeyIEFHMXTUPYKIFZ-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.73
Rot. Bonds2

About 2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone

2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 130132483) has the molecular formula C9H5ClF3IO and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone
PubChem CID130132483
Molecular FormulaC9H5ClF3IO
Molecular Weight348.49 g/mol
Exact Mass347.90
IUPAC Name2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CCl)c1cc(I)cc(C(F)(F)F)c1
InChIInChI=1S/C9H5ClF3IO/c10-4-8(15)5-1-6(9(11,12)13)3-7(14)2-5/h1-3H,4H2
InChIKeyIEFHMXTUPYKIFZ-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone (CID 130132483) is 2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone is O=C(CCl)c1cc(I)cc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is IEFHMXTUPYKIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3IO/c10-4-8(15)5-1-6(9(11,12)13)3-7(14)2-5/h1-3H,4H2.
What are the key properties of 2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone?
2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 348.49 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 130132483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).