1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one

C11H7BrF6OS2 — CID 118854792

IUPAC1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1cc(SC(F)(F)F)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H7BrF6OS2/c1-5(12)9(19)6-2-7(20-10(13,14)15)4-8(3-6)21-11(16,17)18/h2-5H,1H3
InChIKeyPFFBHCJPDHRCMW-UHFFFAOYSA-N
MW413.20 g/mol
LogP5.88
Rot. Bonds4

About 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one

1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one (PubChem CID 118854792) has the molecular formula C11H7BrF6OS2 and a molecular weight of 413.20 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one
PubChem CID118854792
Molecular FormulaC11H7BrF6OS2
Molecular Weight413.20 g/mol
Exact Mass411.90
IUPAC Name1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1cc(SC(F)(F)F)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H7BrF6OS2/c1-5(12)9(19)6-2-7(20-10(13,14)15)4-8(3-6)21-11(16,17)18/h2-5H,1H3
InChIKeyPFFBHCJPDHRCMW-UHFFFAOYSA-N
XLogP5.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.20
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618785
1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118843529
2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618612
(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
CID 90951928
3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134624712
2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619024
2-bromo-1-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618668
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 118804095
2-bromo-1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619007
2-bromo-1-(4-tert-butylphenyl)propan-1-one
CID 43144127
2-bromo-1-[2-methoxy-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 170837867
2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619048

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one?
The IUPAC name of 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one (CID 118854792) is 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one.
What is the SMILES notation for 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one?
The canonical SMILES for 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one is CC(Br)C(=O)c1cc(SC(F)(F)F)cc(SC(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one?
The InChIKey is PFFBHCJPDHRCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF6OS2/c1-5(12)9(19)6-2-7(20-10(13,14)15)4-8(3-6)21-11(16,17)18/h2-5H,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one?
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one has a molecular weight of 413.20 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one is sourced from PubChem (CID 118854792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).