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

C11H10BrF3OS — CID 166640694

IUPAC1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(CBr)ccc1SC(F)(F)F
InChIInChI=1S/C11H10BrF3OS/c1-7(16)4-9-5-8(6-12)2-3-10(9)17-11(13,14)15/h2-3,5H,4,6H2,1H3
InChIKeyNJOKEZKWIHTLRR-UHFFFAOYSA-N
MW327.17 g/mol
LogP4.32
Rot. Bonds4

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

1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 166640694) has the molecular formula C11H10BrF3OS and a molecular weight of 327.17 g/mol. Its IUPAC name is 1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID166640694
Molecular FormulaC11H10BrF3OS
Molecular Weight327.17 g/mol
Exact Mass325.96
IUPAC Name1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(CBr)ccc1SC(F)(F)F
InChIInChI=1S/C11H10BrF3OS/c1-7(16)4-9-5-8(6-12)2-3-10(9)17-11(13,14)15/h2-3,5H,4,6H2,1H3
InChIKeyNJOKEZKWIHTLRR-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-[3-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640703
1-bromo-3-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641164
2-bromo-1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619007
1-[2-(bromomethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640652
1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 118826727
1-[5-(bromomethyl)-2-chlorophenyl]propan-2-one
CID 131096498
1-[4-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 118809816
1-[4-amino-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641452
1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118815465
3-ethyl-4-(trifluoromethylsulfanyl)phenol
CID 170571961
3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621767
4-(3-bromopropyl)-2-(chloromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 134628653

Frequently Asked Questions

What is the IUPAC name of 1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 166640694) is 1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one is CC(=O)Cc1cc(CBr)ccc1SC(F)(F)F.
What is the InChIKey of 1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is NJOKEZKWIHTLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3OS/c1-7(16)4-9-5-8(6-12)2-3-10(9)17-11(13,14)15/h2-3,5H,4,6H2,1H3.
What are the key properties of 1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-[5-(bromomethyl)-2-(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-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 166640694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).