1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one

C10H7BrF3IOS — CID 134616366

IUPAC1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(SC(F)(F)F)cc1I
InChIInChI=1S/C10H7BrF3IOS/c11-5-7(16)3-6-1-2-8(4-9(6)15)17-10(12,13)14/h1-2,4H,3,5H2
InChIKeyQDHXLKFAPNFJBJ-UHFFFAOYSA-N
MW439.03 g/mol
LogP4.41
Rot. Bonds4

About 1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one

1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 134616366) has the molecular formula C10H7BrF3IOS and a molecular weight of 439.03 g/mol. Its IUPAC name is 1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID134616366
Molecular FormulaC10H7BrF3IOS
Molecular Weight439.03 g/mol
Exact Mass437.84
IUPAC Name1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(SC(F)(F)F)cc1I
InChIInChI=1S/C10H7BrF3IOS/c11-5-7(16)3-6-1-2-8(4-9(6)15)17-10(12,13)14/h1-2,4H,3,5H2
InChIKeyQDHXLKFAPNFJBJ-UHFFFAOYSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.03
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-3-[2-iodo-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641191
1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616050
1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616318
1-bromo-3-[2-fluoro-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641354
1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640652
1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836594
1-bromo-3-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641164
1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616485
1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616406
1-bromo-3-(2-ethyl-4-iodophenyl)propan-2-one
CID 134616311
1-bromo-3-(2-fluoro-4-hydroxyphenyl)propan-2-one
CID 131093105
1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836877

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 134616366) is 1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one is O=C(CBr)Cc1ccc(SC(F)(F)F)cc1I.
What is the InChIKey of 1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is QDHXLKFAPNFJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3IOS/c11-5-7(16)3-6-1-2-8(4-9(6)15)17-10(12,13)14/h1-2,4H,3,5H2.
What are the key properties of 1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 439.03 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 134616366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).