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

C11H8BrF5OS — CID 134618612

IUPAC2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1ccc(SC(F)(F)F)cc1C(F)F
InChIInChI=1S/C11H8BrF5OS/c1-5(12)9(18)7-3-2-6(19-11(15,16)17)4-8(7)10(13)14/h2-5,10H,1H3
InChIKeyISXNGKILLUYMTK-UHFFFAOYSA-N
MW363.15 g/mol
LogP5.20
Rot. Bonds4

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

2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 134618612) has the molecular formula C11H8BrF5OS and a molecular weight of 363.15 g/mol. Its IUPAC name is 2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID134618612
Molecular FormulaC11H8BrF5OS
Molecular Weight363.15 g/mol
Exact Mass361.94
IUPAC Name2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1ccc(SC(F)(F)F)cc1C(F)F
InChIInChI=1S/C11H8BrF5OS/c1-5(12)9(18)7-3-2-6(19-11(15,16)17)4-8(7)10(13)14/h2-5,10H,1H3
InChIKeyISXNGKILLUYMTK-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.15
LogP ≤ 55.20
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-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118854792
2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619024
ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate
CID 134645403
2-bromo-1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619007
2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 134618935
1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837180
2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618785
1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837283
2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619048
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640502
1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640837
2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619291

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 134618612) is 2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one is CC(Br)C(=O)c1ccc(SC(F)(F)F)cc1C(F)F.
What is the InChIKey of 2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is ISXNGKILLUYMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF5OS/c1-5(12)9(18)7-3-2-6(19-11(15,16)17)4-8(7)10(13)14/h2-5,10H,1H3.
What are the key properties of 2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 363.15 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 134618612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).