1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone

C9H5F4IO — CID 171012571

IUPAC1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1c(I)ccc(C(F)(F)F)c1F
InChIInChI=1S/C9H5F4IO/c1-4(15)7-6(14)3-2-5(8(7)10)9(11,12)13/h2-3H,1H3
InChIKeyZRGMVROVHUBPDH-UHFFFAOYSA-N
MW332.03 g/mol
LogP3.65
Rot. Bonds1

About 1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone

1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 171012571) has the molecular formula C9H5F4IO and a molecular weight of 332.03 g/mol. Its IUPAC name is 1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone
PubChem CID171012571
Molecular FormulaC9H5F4IO
Molecular Weight332.03 g/mol
Exact Mass331.93
IUPAC Name1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1c(I)ccc(C(F)(F)F)c1F
InChIInChI=1S/C9H5F4IO/c1-4(15)7-6(14)3-2-5(8(7)10)9(11,12)13/h2-3H,1H3
InChIKeyZRGMVROVHUBPDH-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.03
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-3-fluoro-4-(trifluoromethyl)benzaldehyde
CID 171015628
1-(3-chloro-2-fluoro-6-iodophenyl)ethanone
CID 164892714
1-[2-ethoxy-3-iodo-6-(trifluoromethyl)phenyl]ethanone
CID 171020211
1-[3-hydroxy-2-iodo-6-(trifluoromethyl)phenyl]ethanone
CID 171025509
1-[3-hydroxy-6-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171025605
3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile
CID 131614862
1-[6-iodo-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 131309529
1-[2-bromo-3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007497
4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171024784
1-(2-fluoro-6-iodophenyl)ethanone
CID 20777138
6-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 10171656
1-[3-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007548

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone (CID 171012571) is 1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1c(I)ccc(C(F)(F)F)c1F.
What is the InChIKey of 1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZRGMVROVHUBPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4IO/c1-4(15)7-6(14)3-2-5(8(7)10)9(11,12)13/h2-3H,1H3.
What are the key properties of 1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone?
1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 332.03 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171012571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).