2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one

C10H7BrF3IO — CID 119002701

IUPAC2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1c(I)cccc1C(F)(F)F
InChIInChI=1S/C10H7BrF3IO/c1-5(11)9(16)8-6(10(12,13)14)3-2-4-7(8)15/h2-5H,1H3
InChIKeyWXTZIHABFJAKTK-UHFFFAOYSA-N
MW406.97 g/mol
LogP4.28
Rot. Bonds2

About 2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one

2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 119002701) has the molecular formula C10H7BrF3IO and a molecular weight of 406.97 g/mol. Its IUPAC name is 2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one
PubChem CID119002701
Molecular FormulaC10H7BrF3IO
Molecular Weight406.97 g/mol
Exact Mass405.87
IUPAC Name2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1c(I)cccc1C(F)(F)F
InChIInChI=1S/C10H7BrF3IO/c1-5(11)9(16)8-6(10(12,13)14)3-2-4-7(8)15/h2-5H,1H3
InChIKeyWXTZIHABFJAKTK-UHFFFAOYSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.97
LogP ≤ 54.28
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

2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one
CID 134619113
2-bromo-1-(2-iodo-6-methylsulfanylphenyl)propan-1-one
CID 130953323
2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one
CID 134619070
2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 170838180
2-bromo-1-[5-iodo-2-(trifluoromethyl)phenyl]propan-1-one
CID 134638067
2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
CID 170837880
2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid
CID 164827507
2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618668
2-bromo-N-propan-2-yl-6-(trifluoromethyl)benzamide
CID 155906671
2,6-bis(trifluoromethyl)benzoate
CID 6927052
2-bromo-1-[2-methoxy-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 170837867
2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one
CID 130883007

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one (CID 119002701) is 2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one is CC(Br)C(=O)c1c(I)cccc1C(F)(F)F.
What is the InChIKey of 2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is WXTZIHABFJAKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3IO/c1-5(11)9(16)8-6(10(12,13)14)3-2-4-7(8)15/h2-5H,1H3.
What are the key properties of 2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one?
2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 406.97 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 119002701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).