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

C10H11BrF5NOS — CID 58085709

IUPAC2-bromo-1-[3-(dimethylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
SMILESCN(C)c1cc(C(=O)CBr)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C10H11BrF5NOS/c1-17(2)8-3-7(10(18)6-11)4-9(5-8)19(12,13,14,15)16/h3-5H,6H2,1-2H3
InChIKeyXZKCVOGQRRRAEL-UHFFFAOYSA-N
MW368.17 g/mol
LogP4.99
Rot. Bonds4

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

2-bromo-1-[3-(dimethylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone (PubChem CID 58085709) has the molecular formula C10H11BrF5NOS and a molecular weight of 368.17 g/mol. Its IUPAC name is 2-bromo-1-[3-(dimethylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(dimethylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
PubChem CID58085709
Molecular FormulaC10H11BrF5NOS
Molecular Weight368.17 g/mol
Exact Mass366.97
IUPAC Name2-bromo-1-[3-(dimethylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
SMILESCN(C)c1cc(C(=O)CBr)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C10H11BrF5NOS/c1-17(2)8-3-7(10(18)6-11)4-9(5-8)19(12,13,14,15)16/h3-5H,6H2,1-2H3
InChIKeyXZKCVOGQRRRAEL-UHFFFAOYSA-N
XLogP4.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 54.99
H-Bond Donors ≤ 50
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-(dimethylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-(dimethylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone (CID 58085709) is 2-bromo-1-[3-(dimethylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(dimethylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(dimethylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone is CN(C)c1cc(C(=O)CBr)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-(dimethylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The InChIKey is XZKCVOGQRRRAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF5NOS/c1-17(2)8-3-7(10(18)6-11)4-9(5-8)19(12,13,14,15)16/h3-5H,6H2,1-2H3.
What are the key properties of 2-bromo-1-[3-(dimethylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
2-bromo-1-[3-(dimethylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone has a molecular weight of 368.17 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(dimethylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone is sourced from PubChem (CID 58085709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).