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

C10H7BrF3NO3S — CID 134619048

IUPAC2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc([N+](=O)[O-])ccc1SC(F)(F)F
InChIInChI=1S/C10H7BrF3NO3S/c1-5(11)9(16)7-4-6(15(17)18)2-3-8(7)19-10(12,13)14/h2-5H,1H3
InChIKeyQQZXWQOWBHYEIU-UHFFFAOYSA-N
MW358.14 g/mol
LogP4.17
Rot. Bonds4

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

2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 134619048) has the molecular formula C10H7BrF3NO3S and a molecular weight of 358.14 g/mol. Its IUPAC name is 2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID134619048
Molecular FormulaC10H7BrF3NO3S
Molecular Weight358.14 g/mol
Exact Mass356.93
IUPAC Name2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cc([N+](=O)[O-])ccc1SC(F)(F)F
InChIInChI=1S/C10H7BrF3NO3S/c1-5(11)9(16)7-4-6(15(17)18)2-3-8(7)19-10(12,13)14/h2-5H,1H3
InChIKeyQQZXWQOWBHYEIU-UHFFFAOYSA-N
XLogP4.17
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619047
2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619024
2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one
CID 131573884
2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 122703283
[5-nitro-2-(trifluoromethylsulfanyl)phenyl]hydrazine
CID 118807774
2-[2-(2-bromopropanoyl)-6-(trifluoromethylsulfanyl)phenyl]-2-hydroxyacetic acid
CID 170838189
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
1-(2-hydroxy-5-nitrophenyl)-2-methylpropan-1-one
CID 13157008
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
1-iodo-2-methoxy-4-nitrobenzene;2-methoxy-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 161045341
2-bromo-1-[2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618612
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118854792

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 134619048) is 2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one is CC(Br)C(=O)c1cc([N+](=O)[O-])ccc1SC(F)(F)F.
What is the InChIKey of 2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is QQZXWQOWBHYEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO3S/c1-5(11)9(16)7-4-6(15(17)18)2-3-8(7)19-10(12,13)14/h2-5H,1H3.
What are the key properties of 2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one?
2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 358.14 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 134619048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).