1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one

C11H9BrClF3OS — CID 118815465

IUPAC1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1ccc(CBr)c(SC(F)(F)F)c1
InChIInChI=1S/C11H9BrClF3OS/c1-6(17)10(13)7-2-3-8(5-12)9(4-7)18-11(14,15)16/h2-4,10H,5H2,1H3
InChIKeyGVNQGTFVJNQVIZ-UHFFFAOYSA-N
MW361.61 g/mol
LogP5.06
Rot. Bonds4

About 1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one

1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one (PubChem CID 118815465) has the molecular formula C11H9BrClF3OS and a molecular weight of 361.61 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one.

Molecular Properties

Compound Name1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
PubChem CID118815465
Molecular FormulaC11H9BrClF3OS
Molecular Weight361.61 g/mol
Exact Mass359.92
IUPAC Name1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1ccc(CBr)c(SC(F)(F)F)c1
InChIInChI=1S/C11H9BrClF3OS/c1-6(17)10(13)7-2-3-8(5-12)9(4-7)18-11(14,15)16/h2-4,10H,5H2,1H3
InChIKeyGVNQGTFVJNQVIZ-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.61
LogP ≤ 55.06
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-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one
CID 118826731
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640502
1-[3-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640557
1-chloro-1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641613
1-[3-amino-5-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118854842
1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one
CID 131388274
1-[3-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640703
1-[5-bromo-2-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640577
1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641452
1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640652
1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 118826727
2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656269

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
The IUPAC name of 1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one (CID 118815465) is 1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one.
What is the SMILES notation for 1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
The canonical SMILES for 1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one is CC(=O)C(Cl)c1ccc(CBr)c(SC(F)(F)F)c1.
What is the InChIKey of 1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
The InChIKey is GVNQGTFVJNQVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3OS/c1-6(17)10(13)7-2-3-8(5-12)9(4-7)18-11(14,15)16/h2-4,10H,5H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one?
1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one has a molecular weight of 361.61 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one is sourced from PubChem (CID 118815465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).