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

C11H10BrF3OS — CID 118853367

IUPAC3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCc1cc(SC(F)(F)F)ccc1C(=O)CCBr
InChIInChI=1S/C11H10BrF3OS/c1-7-6-8(17-11(13,14)15)2-3-9(7)10(16)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyIVTJGAAPOAPXFG-UHFFFAOYSA-N
MW327.17 g/mol
LogP4.57
Rot. Bonds4

About 3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one

3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 118853367) has the molecular formula C11H10BrF3OS and a molecular weight of 327.17 g/mol. Its IUPAC name is 3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID118853367
Molecular FormulaC11H10BrF3OS
Molecular Weight327.17 g/mol
Exact Mass325.96
IUPAC Name3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCc1cc(SC(F)(F)F)ccc1C(=O)CCBr
InChIInChI=1S/C11H10BrF3OS/c1-7-6-8(17-11(13,14)15)2-3-9(7)10(16)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyIVTJGAAPOAPXFG-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
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

1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene;ethane
CID 143144581
1-[2,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641186
1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640837
1-(3-bromopropyl)-2-methyl-4-(trifluoromethylsulfanyl)benzene
CID 118802646
3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134624712
1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640781
1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene
CID 139371746
1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
CID 166641924
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 79954422
2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid
CID 118825121
4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 102752652
1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640652

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 118853367) is 3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one is Cc1cc(SC(F)(F)F)ccc1C(=O)CCBr.
What is the InChIKey of 3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is IVTJGAAPOAPXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3OS/c1-7-6-8(17-11(13,14)15)2-3-9(7)10(16)4-5-12/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 327.17 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 118853367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).