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

C10H8BrF3O2S — CID 170837283

IUPAC1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc(SC(F)(F)F)cc1O
InChIInChI=1S/C10H8BrF3O2S/c1-5(15)9(11)7-3-2-6(4-8(7)16)17-10(12,13)14/h2-4,9,16H,1H3
InChIKeyBXNVNWQWKUKIBB-UHFFFAOYSA-N
MW329.14 g/mol
LogP4.03
Rot. Bonds3

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

1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 170837283) has the molecular formula C10H8BrF3O2S and a molecular weight of 329.14 g/mol. Its IUPAC name is 1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID170837283
Molecular FormulaC10H8BrF3O2S
Molecular Weight329.14 g/mol
Exact Mass327.94
IUPAC Name1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc(SC(F)(F)F)cc1O
InChIInChI=1S/C10H8BrF3O2S/c1-5(15)9(11)7-3-2-6(4-8(7)16)17-10(12,13)14/h2-4,9,16H,1H3
InChIKeyBXNVNWQWKUKIBB-UHFFFAOYSA-N
XLogP4.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 54.03
H-Bond Donors ≤ 51
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-(difluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615671
1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837180
1-bromo-1-[2-nitro-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641594
1-bromo-1-(4-chloro-2-hydroxyphenyl)propan-2-one
CID 130780288
1-bromo-1-[5-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640445
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640502
1-chloro-1-[2-methoxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837563
1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640531
1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131411578
1-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640439
1-chloro-1-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641601
2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618612

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 170837283) is 1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one is CC(=O)C(Br)c1ccc(SC(F)(F)F)cc1O.
What is the InChIKey of 1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is BXNVNWQWKUKIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2S/c1-5(15)9(11)7-3-2-6(4-8(7)16)17-10(12,13)14/h2-4,9,16H,1H3.
What are the key properties of 1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 329.14 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-hydroxy-4-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 170837283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).