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

C11H7BrF6OS — CID 134619024

IUPAC2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc(C(F)(F)F)ccc1SC(F)(F)F
InChIInChI=1S/C11H7BrF6OS/c1-5(12)9(19)7-4-6(10(13,14)15)2-3-8(7)20-11(16,17)18/h2-5H,1H3
InChIKeyHWAMCVRMSXSWGI-UHFFFAOYSA-N
MW381.14 g/mol
LogP5.28
Rot. Bonds3

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

2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 134619024) has the molecular formula C11H7BrF6OS and a molecular weight of 381.14 g/mol. Its IUPAC name is 2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID134619024
Molecular FormulaC11H7BrF6OS
Molecular Weight381.14 g/mol
Exact Mass379.93
IUPAC Name2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc(C(F)(F)F)ccc1SC(F)(F)F
InChIInChI=1S/C11H7BrF6OS/c1-5(12)9(19)7-4-6(10(13,14)15)2-3-8(7)20-11(16,17)18/h2-5H,1H3
InChIKeyHWAMCVRMSXSWGI-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.14
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619007
2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619048
2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile
CID 170838069
2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618612
(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
CID 90951928
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118854792
2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid
CID 170838189
2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618668
2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 119012471
2-amino-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 84706087
2-bromo-1-[2-methoxy-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 170837867
3-(2-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649959

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 134619024) is 2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one is CC(Br)C(=O)c1cc(C(F)(F)F)ccc1SC(F)(F)F.
What is the InChIKey of 2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is HWAMCVRMSXSWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF6OS/c1-5(12)9(19)7-4-6(10(13,14)15)2-3-8(7)20-11(16,17)18/h2-5H,1H3.
What are the key properties of 2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 381.14 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 134619024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).