3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one

C15H9F6NO2 — CID 58320762

IUPAC3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one
SMILESO=C1c2c(F)c(F)c(F)c3c(F)c(F)c(F)c(c23)N1CCCCO
InChIInChI=1S/C15H9F6NO2/c16-8-6-5-7(10(18)11(8)19)15(24)22(3-1-2-4-23)14(5)13(21)12(20)9(6)17/h23H,1-4H2
InChIKeyIZPAMRUADQLGFH-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.41
Rot. Bonds4

About 3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one

3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one (PubChem CID 58320762) has the molecular formula C15H9F6NO2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one.

Molecular Properties

Compound Name3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one
PubChem CID58320762
Molecular FormulaC15H9F6NO2
Molecular Weight349.23 g/mol
Exact Mass349.05
IUPAC Name3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one
SMILESO=C1c2c(F)c(F)c(F)c3c(F)c(F)c(F)c(c23)N1CCCCO
InChIInChI=1S/C15H9F6NO2/c16-8-6-5-7(10(18)11(8)19)15(24)22(3-1-2-4-23)14(5)13(21)12(20)9(6)17/h23H,1-4H2
InChIKeyIZPAMRUADQLGFH-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one?
The IUPAC name of 3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one (CID 58320762) is 3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one.
What is the SMILES notation for 3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one?
The canonical SMILES for 3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one is O=C1c2c(F)c(F)c(F)c3c(F)c(F)c(F)c(c23)N1CCCCO.
What is the InChIKey of 3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one?
The InChIKey is IZPAMRUADQLGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6NO2/c16-8-6-5-7(10(18)11(8)19)15(24)22(3-1-2-4-23)14(5)13(21)12(20)9(6)17/h23H,1-4H2.
What are the key properties of 3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one?
3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one has a molecular weight of 349.23 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one is sourced from PubChem (CID 58320762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).