2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone

C9H9BrF5NOS — CID 45257893

IUPAC2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
SMILESCNc1cc(C(=O)CBr)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C9H9BrF5NOS/c1-16-7-2-6(9(17)5-10)3-8(4-7)18(11,12,13,14)15/h2-4,16H,5H2,1H3
InChIKeyGYVVVZPFTRODCK-UHFFFAOYSA-N
MW354.14 g/mol
LogP4.96
Rot. Bonds4

About 2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone

2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone (PubChem CID 45257893) has the molecular formula C9H9BrF5NOS and a molecular weight of 354.14 g/mol. Its IUPAC name is 2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
PubChem CID45257893
Molecular FormulaC9H9BrF5NOS
Molecular Weight354.14 g/mol
Exact Mass352.95
IUPAC Name2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
SMILESCNc1cc(C(=O)CBr)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C9H9BrF5NOS/c1-16-7-2-6(9(17)5-10)3-8(4-7)18(11,12,13,14)15/h2-4,16H,5H2,1H3
InChIKeyGYVVVZPFTRODCK-UHFFFAOYSA-N
XLogP4.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone (CID 45257893) is 2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone is CNc1cc(C(=O)CBr)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The InChIKey is GYVVVZPFTRODCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF5NOS/c1-16-7-2-6(9(17)5-10)3-8(4-7)18(11,12,13,14)15/h2-4,16H,5H2,1H3.
What are the key properties of 2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone has a molecular weight of 354.14 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(methylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone is sourced from PubChem (CID 45257893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).