1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone

C10H8F3IO — CID 171016673

IUPAC1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C)c(I)c1C(F)(F)F
InChIInChI=1S/C10H8F3IO/c1-5-3-4-7(6(2)15)8(9(5)14)10(11,12)13/h3-4H,1-2H3
InChIKeyUAVRKBYAIOKYPD-UHFFFAOYSA-N
MW328.07 g/mol
LogP3.82
Rot. Bonds1

About 1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone

1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 171016673) has the molecular formula C10H8F3IO and a molecular weight of 328.07 g/mol. Its IUPAC name is 1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone
PubChem CID171016673
Molecular FormulaC10H8F3IO
Molecular Weight328.07 g/mol
Exact Mass327.96
IUPAC Name1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C)c(I)c1C(F)(F)F
InChIInChI=1S/C10H8F3IO/c1-5-3-4-7(6(2)15)8(9(5)14)10(11,12)13/h3-4H,1-2H3
InChIKeyUAVRKBYAIOKYPD-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.07
LogP ≤ 53.82
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

1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone
CID 170996569
1-(2-fluoro-3-iodo-4-methylphenyl)ethanone
CID 171022516
1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171007551
1-[2-iodo-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 131309518
1-[3-ethoxy-4-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171020983
1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone
CID 131629632
6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde
CID 171016574
1-[4-amino-2-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 171027981
3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde
CID 171008591
1-[2-(difluoromethoxy)-4-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171032142
1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171027885
methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate
CID 134638367

Frequently Asked Questions

What is the IUPAC name of 1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone (CID 171016673) is 1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone is CC(=O)c1ccc(C)c(I)c1C(F)(F)F.
What is the InChIKey of 1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is UAVRKBYAIOKYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IO/c1-5-3-4-7(6(2)15)8(9(5)14)10(11,12)13/h3-4H,1-2H3.
What are the key properties of 1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone?
1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 328.07 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171016673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).