1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one

C11H9Br2F3OS — CID 134616050

IUPAC1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(SC(F)(F)F)ccc1CBr
InChIInChI=1S/C11H9Br2F3OS/c12-5-7-1-2-10(18-11(14,15)16)4-8(7)3-9(17)6-13/h1-2,4H,3,5-6H2
InChIKeySBRPFJYLJRNMLY-UHFFFAOYSA-N
MW406.06 g/mol
LogP4.70
Rot. Bonds5

About 1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one

1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 134616050) has the molecular formula C11H9Br2F3OS and a molecular weight of 406.06 g/mol. Its IUPAC name is 1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID134616050
Molecular FormulaC11H9Br2F3OS
Molecular Weight406.06 g/mol
Exact Mass403.87
IUPAC Name1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(SC(F)(F)F)ccc1CBr
InChIInChI=1S/C11H9Br2F3OS/c12-5-7-1-2-10(18-11(14,15)16)4-8(7)3-9(17)6-13/h1-2,4H,3,5-6H2
InChIKeySBRPFJYLJRNMLY-UHFFFAOYSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.06
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-bromo-3-[2-iodo-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641191
1-bromo-3-[2-iodo-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616366
1-bromo-3-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641164
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640502
1-bromo-3-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616406
1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616485
1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836594
1-bromo-3-[2-(bromomethyl)-5-nitrophenyl]propan-2-one
CID 131513829
1-[2-(bromomethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131527587

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 134616050) is 1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is O=C(CBr)Cc1cc(SC(F)(F)F)ccc1CBr.
What is the InChIKey of 1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is SBRPFJYLJRNMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2F3OS/c12-5-7-1-2-10(18-11(14,15)16)4-8(7)3-9(17)6-13/h1-2,4H,3,5-6H2.
What are the key properties of 1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 406.06 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 134616050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).