2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone

C12H13BrF5NOS — CID 58137459

IUPAC2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone
SMILESO=C(CBr)c1cc(N2CCCC2)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C12H13BrF5NOS/c13-8-12(20)9-5-10(19-3-1-2-4-19)7-11(6-9)21(14,15,16,17)18/h5-7H,1-4,8H2
InChIKeyFIXADWHRPQRYLC-UHFFFAOYSA-N
MW394.20 g/mol
LogP5.52
Rot. Bonds4

About 2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone

2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone (PubChem CID 58137459) has the molecular formula C12H13BrF5NOS and a molecular weight of 394.20 g/mol. Its IUPAC name is 2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone
PubChem CID58137459
Molecular FormulaC12H13BrF5NOS
Molecular Weight394.20 g/mol
Exact Mass392.98
IUPAC Name2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone
SMILESO=C(CBr)c1cc(N2CCCC2)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C12H13BrF5NOS/c13-8-12(20)9-5-10(19-3-1-2-4-19)7-11(6-9)21(14,15,16,17)18/h5-7H,1-4,8H2
InChIKeyFIXADWHRPQRYLC-UHFFFAOYSA-N
XLogP5.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.20
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 3681785
5-(azepan-1-yl)benzene-1,3-dicarboxylic acid
CID 79694523
1-(3-acetyl-5-pyrrolidin-1-ylphenyl)ethanone
CID 168514235
3-(azocan-1-yl)-5-bromobenzoic acid
CID 102822660
3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride
CID 87841147
3-methoxy-5-pyrrolidin-1-ylbenzoic acid
CID 156591947
1-(3-fluoro-5-piperidin-1-ylphenyl)ethanone
CID 82535446
5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
CID 122230788
1-(3-piperidin-1-ylphenyl)propan-1-one;hydrochloride
CID 21114970
2-bromo-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 63680073
4-pyrrolidin-1-ylpyridine-2,6-dicarbonyl chloride
CID 101420002
ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate
CID 176932758

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone (CID 58137459) is 2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone is O=C(CBr)c1cc(N2CCCC2)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone?
The InChIKey is FIXADWHRPQRYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF5NOS/c13-8-12(20)9-5-10(19-3-1-2-4-19)7-11(6-9)21(14,15,16,17)18/h5-7H,1-4,8H2.
What are the key properties of 2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone?
2-bromo-1-[3-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone has a molecular weight of 394.20 g/mol, XLogP of 5.52, 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-(pentafluoro-λ6-sulfanyl)-5-pyrrolidin-1-ylphenyl]ethanone is sourced from PubChem (CID 58137459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).