5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

C8H11F2NO — CID 42608945

IUPAC5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESO=C1CC2CC(F)C(F)CC2N1
InChIInChI=1S/C8H11F2NO/c9-5-1-4-2-8(12)11-7(4)3-6(5)10/h4-7H,1-3H2,(H,11,12)
InChIKeyGPWMJMBFJHIZCI-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.96
Rot. Bonds

About 5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (PubChem CID 42608945) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is 5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.

Molecular Properties

Compound Name5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
PubChem CID42608945
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESO=C1CC2CC(F)C(F)CC2N1
InChIInChI=1S/C8H11F2NO/c9-5-1-4-2-8(12)11-7(4)3-6(5)10/h4-7H,1-3H2,(H,11,12)
InChIKeyGPWMJMBFJHIZCI-UHFFFAOYSA-N
XLogP0.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The IUPAC name of 5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (CID 42608945) is 5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.
What is the SMILES notation for 5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The canonical SMILES for 5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is O=C1CC2CC(F)C(F)CC2N1.
What is the InChIKey of 5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The InChIKey is GPWMJMBFJHIZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO/c9-5-1-4-2-8(12)11-7(4)3-6(5)10/h4-7H,1-3H2,(H,11,12).
What are the key properties of 5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one has a molecular weight of 175.18 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is sourced from PubChem (CID 42608945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).