2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione

C12H11BrFNO2 — CID 146674070

IUPAC2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione
SMILESO=C1c2ccc(F)cc2C(=O)N1CCCCBr
InChIInChI=1S/C12H11BrFNO2/c13-5-1-2-6-15-11(16)9-4-3-8(14)7-10(9)12(15)17/h3-4,7H,1-2,5-6H2
InChIKeyJFHYYKMHDWWIFU-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.60
Rot. Bonds4

About 2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione

2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione (PubChem CID 146674070) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is 2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione
PubChem CID146674070
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Name2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione
SMILESO=C1c2ccc(F)cc2C(=O)N1CCCCBr
InChIInChI=1S/C12H11BrFNO2/c13-5-1-2-6-15-11(16)9-4-3-8(14)7-10(9)12(15)17/h3-4,7H,1-2,5-6H2
InChIKeyJFHYYKMHDWWIFU-UHFFFAOYSA-N
XLogP2.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-nonylisoindole-1,3-dione
CID 3089281
2-dodecyl-5-fluoroisoindole-1,3-dione
CID 3089285
2-(2-chloroethyl)-5-fluoroisoindole-1,3-dione
CID 25417104
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
3-(5-fluoro-1,3-dioxoisoindol-2-yl)propanoate
CID 3305675
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
2-but-3-enyl-5-fluoroisoindole-1,3-dione
CID 71862882
2-butyl-5-fluoroisoindole-1,3-dione;piperidine-2,6-dione
CID 167513160
2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione
CID 67624782
5-fluoro-2-[2-[(2R)-oxolan-2-yl]ethyl]isoindole-1,3-dione
CID 99827046
2-[4-(2-bromo-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112788012
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione (CID 146674070) is 2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione is O=C1c2ccc(F)cc2C(=O)N1CCCCBr.
What is the InChIKey of 2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione?
The InChIKey is JFHYYKMHDWWIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c13-5-1-2-6-15-11(16)9-4-3-8(14)7-10(9)12(15)17/h3-4,7H,1-2,5-6H2.
What are the key properties of 2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione?
2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione has a molecular weight of 300.13 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione is sourced from PubChem (CID 146674070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).