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

C9H6F3IO — CID 22137990

IUPAC2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CI)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H6F3IO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4H,5H2
InChIKeyHFJUPFLAICXYEM-UHFFFAOYSA-N
MW314.04 g/mol
LogP3.32
Rot. Bonds2

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

2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 22137990) has the molecular formula C9H6F3IO and a molecular weight of 314.04 g/mol. Its IUPAC name is 2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID22137990
Molecular FormulaC9H6F3IO
Molecular Weight314.04 g/mol
Exact Mass313.94
IUPAC Name2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CI)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H6F3IO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4H,5H2
InChIKeyHFJUPFLAICXYEM-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.04
LogP ≤ 53.32
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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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
CID 22138000
3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 11000484
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
2-chloro-N-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 155212094
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 22947144
2-(azetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 116582339
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 14116647
1-[5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]furan-2-yl]propan-2-one
CID 44551336
2-(2,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 63411541

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone (CID 22137990) is 2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone is O=C(CI)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is HFJUPFLAICXYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4H,5H2.
What are the key properties of 2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone?
2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 314.04 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 22137990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).