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

C11H7BrF6OS — CID 134616485

IUPAC1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(SC(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7BrF6OS/c12-5-8(19)2-6-1-7(10(13,14)15)4-9(3-6)20-11(16,17)18/h1,3-4H,2,5H2
InChIKeyGGUAAHGKKMVUJB-UHFFFAOYSA-N
MW381.14 g/mol
LogP4.82
Rot. Bonds4

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

1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 134616485) has the molecular formula C11H7BrF6OS and a molecular weight of 381.14 g/mol. Its IUPAC name is 1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID134616485
Molecular FormulaC11H7BrF6OS
Molecular Weight381.14 g/mol
Exact Mass379.93
IUPAC Name1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(SC(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7BrF6OS/c12-5-8(19)2-6-1-7(10(13,14)15)4-9(3-6)20-11(16,17)18/h1,3-4H,2,5H2
InChIKeyGGUAAHGKKMVUJB-UHFFFAOYSA-N
XLogP4.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.14
LogP ≤ 54.82
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-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616406
1-bromo-3-[3-bromo-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616516
1-bromo-3-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616458
1-bromo-3-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616428
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641207
1-bromo-3-[2-fluoro-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641354
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-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-bromo-3-(3,5-difluorophenyl)propan-2-one
CID 53403276

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 134616485) is 1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is O=C(CBr)Cc1cc(SC(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is GGUAAHGKKMVUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF6OS/c12-5-8(19)2-6-1-7(10(13,14)15)4-9(3-6)20-11(16,17)18/h1,3-4H,2,5H2.
What are the key properties of 1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 381.14 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 134616485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).