5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole

C8H11F2N — CID 42608941

IUPAC5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESFC1CC2C=CNC2CC1F
InChIInChI=1S/C8H11F2N/c9-6-3-5-1-2-11-8(5)4-7(6)10/h1-2,5-8,11H,3-4H2
InChIKeySCBZKEAVLCNOIL-UHFFFAOYSA-N
MW159.18 g/mol
LogP1.56
Rot. Bonds

About 5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole

5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole (PubChem CID 42608941) has the molecular formula C8H11F2N and a molecular weight of 159.18 g/mol. Its IUPAC name is 5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole
PubChem CID42608941
Molecular FormulaC8H11F2N
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESFC1CC2C=CNC2CC1F
InChIInChI=1S/C8H11F2N/c9-6-3-5-1-2-11-8(5)4-7(6)10/h1-2,5-8,11H,3-4H2
InChIKeySCBZKEAVLCNOIL-UHFFFAOYSA-N
XLogP1.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole?
The IUPAC name of 5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole (CID 42608941) is 5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for 5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for 5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole is FC1CC2C=CNC2CC1F.
What is the InChIKey of 5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole?
The InChIKey is SCBZKEAVLCNOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N/c9-6-3-5-1-2-11-8(5)4-7(6)10/h1-2,5-8,11H,3-4H2.
What are the key properties of 5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole?
5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole has a molecular weight of 159.18 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 42608941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).