5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol

C13H15BrFNO — CID 166775766

IUPAC5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol
SMILES[H]/N=C(\CCC)C1(O)CCc2c1ccc(Br)c2F
InChIInChI=1S/C13H15BrFNO/c1-2-3-11(16)13(17)7-6-8-9(13)4-5-10(14)12(8)15/h4-5,16-17H,2-3,6-7H2,1H3/b16-11+
InChIKeyQBLJIMBOGWSQGV-LFIBNONCSA-N
MW300.17 g/mol
LogP3.54
Rot. Bonds3

About 5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol

5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol (PubChem CID 166775766) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is 5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol.

Molecular Properties

Compound Name5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol
PubChem CID166775766
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol
SMILES[H]/N=C(\CCC)C1(O)CCc2c1ccc(Br)c2F
InChIInChI=1S/C13H15BrFNO/c1-2-3-11(16)13(17)7-6-8-9(13)4-5-10(14)12(8)15/h4-5,16-17H,2-3,6-7H2,1H3/b16-11+
InChIKeyQBLJIMBOGWSQGV-LFIBNONCSA-N
XLogP3.54
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol?
The IUPAC name of 5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol (CID 166775766) is 5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol.
What is the SMILES notation for 5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol?
The canonical SMILES for 5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol is [H]/N=C(\CCC)C1(O)CCc2c1ccc(Br)c2F.
What is the InChIKey of 5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol?
The InChIKey is QBLJIMBOGWSQGV-LFIBNONCSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-2-3-11(16)13(17)7-6-8-9(13)4-5-10(14)12(8)15/h4-5,16-17H,2-3,6-7H2,1H3/b16-11+.
What are the key properties of 5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol?
5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol has a molecular weight of 300.17 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-butanimidoyl-4-fluoro-2,3-dihydroinden-1-ol is sourced from PubChem (CID 166775766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).