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

C11H10BrF3OS — CID 166640652

IUPAC1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(SC(F)(F)F)ccc1CBr
InChIInChI=1S/C11H10BrF3OS/c1-7(16)4-9-5-10(17-11(13,14)15)3-2-8(9)6-12/h2-3,5H,4,6H2,1H3
InChIKeyYDRKJWWLSVHOTB-UHFFFAOYSA-N
MW327.17 g/mol
LogP4.32
Rot. Bonds4

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

1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 166640652) has the molecular formula C11H10BrF3OS and a molecular weight of 327.17 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID166640652
Molecular FormulaC11H10BrF3OS
Molecular Weight327.17 g/mol
Exact Mass325.96
IUPAC Name1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(SC(F)(F)F)ccc1CBr
InChIInChI=1S/C11H10BrF3OS/c1-7(16)4-9-5-10(17-11(13,14)15)3-2-8(9)6-12/h2-3,5H,4,6H2,1H3
InChIKeyYDRKJWWLSVHOTB-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 54.32
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-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616050
1-[2-(bromomethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131527587
1-bromo-3-[2-ethyl-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616318
1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one
CID 131281956
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640502
1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640675
1-[3-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640703
1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640694
1-[2-(bromomethyl)-5-sulfanylphenyl]propan-2-one
CID 130783028
1-bromo-3-[2-fluoro-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641354
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 166640652) is 1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is CC(=O)Cc1cc(SC(F)(F)F)ccc1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is YDRKJWWLSVHOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3OS/c1-7(16)4-9-5-10(17-11(13,14)15)3-2-8(9)6-12/h2-3,5H,4,6H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 327.17 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 166640652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).