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

C11H8BrF5O2S — CID 134615671

IUPAC1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc(SC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H8BrF5O2S/c1-5(18)9(12)7-3-2-6(20-11(15,16)17)4-8(7)19-10(13)14/h2-4,9-10H,1H3
InChIKeyVJOVJXALDVHZQD-UHFFFAOYSA-N
MW379.14 g/mol
LogP4.92
Rot. Bonds5

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

1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 134615671) has the molecular formula C11H8BrF5O2S and a molecular weight of 379.14 g/mol. Its IUPAC name is 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID134615671
Molecular FormulaC11H8BrF5O2S
Molecular Weight379.14 g/mol
Exact Mass377.93
IUPAC Name1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc(SC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H8BrF5O2S/c1-5(18)9(12)7-3-2-6(20-11(15,16)17)4-8(7)19-10(13)14/h2-4,9-10H,1H3
InChIKeyVJOVJXALDVHZQD-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.14
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837283
1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837180
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615669
1-[4-amino-2-(difluoromethoxy)phenyl]-1-bromopropan-2-one
CID 131290072
1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640675
1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 134615676
1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837563
1-bromo-1-[2-nitro-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641594
1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640531
1-bromo-1-[4-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134615938
1-bromo-1-[4-(difluoromethoxy)-3-methylsulfanylphenyl]propan-2-one
CID 134615945
1-bromo-1-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-2-one
CID 134615833

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 134615671) is 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one is CC(=O)C(Br)c1ccc(SC(F)(F)F)cc1OC(F)F.
What is the InChIKey of 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is VJOVJXALDVHZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF5O2S/c1-5(18)9(12)7-3-2-6(20-11(15,16)17)4-8(7)19-10(13)14/h2-4,9-10H,1H3.
What are the key properties of 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 379.14 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 134615671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).