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

C11H11BrF5NOS — CID 87211205

IUPAC2-bromo-1-[3-(cyclopropylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
SMILESO=C(CBr)c1cc(NC2CC2)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C11H11BrF5NOS/c12-6-11(19)7-3-9(18-8-1-2-8)5-10(4-7)20(13,14,15,16)17/h3-5,8,18H,1-2,6H2
InChIKeyCWHSLTAISZINQE-UHFFFAOYSA-N
MW380.18 g/mol
LogP5.50
Rot. Bonds5

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

2-bromo-1-[3-(cyclopropylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone (PubChem CID 87211205) has the molecular formula C11H11BrF5NOS and a molecular weight of 380.18 g/mol. Its IUPAC name is 2-bromo-1-[3-(cyclopropylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(cyclopropylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
PubChem CID87211205
Molecular FormulaC11H11BrF5NOS
Molecular Weight380.18 g/mol
Exact Mass378.97
IUPAC Name2-bromo-1-[3-(cyclopropylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
SMILESO=C(CBr)c1cc(NC2CC2)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C11H11BrF5NOS/c12-6-11(19)7-3-9(18-8-1-2-8)5-10(4-7)20(13,14,15,16)17/h3-5,8,18H,1-2,6H2
InChIKeyCWHSLTAISZINQE-UHFFFAOYSA-N
XLogP5.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.18
LogP ≤ 55.50
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-(cyclopropylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-(cyclopropylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone (CID 87211205) is 2-bromo-1-[3-(cyclopropylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(cyclopropylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(cyclopropylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone is O=C(CBr)c1cc(NC2CC2)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-(cyclopropylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The InChIKey is CWHSLTAISZINQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF5NOS/c12-6-11(19)7-3-9(18-8-1-2-8)5-10(4-7)20(13,14,15,16)17/h3-5,8,18H,1-2,6H2.
What are the key properties of 2-bromo-1-[3-(cyclopropylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
2-bromo-1-[3-(cyclopropylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone has a molecular weight of 380.18 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(cyclopropylamino)-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone is sourced from PubChem (CID 87211205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).