7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole

C8H13F2N — CID 55280858

IUPAC7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole
SMILESFC1(F)CCCC2CNCC21
InChIInChI=1S/C8H13F2N/c9-8(10)3-1-2-6-4-11-5-7(6)8/h6-7,11H,1-5H2
InChIKeyQMVPTWXGZCVQFG-UHFFFAOYSA-N
MW161.19 g/mol
LogP1.64
Rot. Bonds

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

7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole (PubChem CID 55280858) has the molecular formula C8H13F2N and a molecular weight of 161.19 g/mol. Its IUPAC name is 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole.

Molecular Properties

Compound Name7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole
PubChem CID55280858
Molecular FormulaC8H13F2N
Molecular Weight161.19 g/mol
Exact Mass161.10
IUPAC Name7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole
SMILESFC1(F)CCCC2CNCC21
InChIInChI=1S/C8H13F2N/c9-8(10)3-1-2-6-4-11-5-7(6)8/h6-7,11H,1-5H2
InChIKeyQMVPTWXGZCVQFG-UHFFFAOYSA-N
XLogP1.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole?
The IUPAC name of 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole (CID 55280858) is 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole.
What is the SMILES notation for 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole?
The canonical SMILES for 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole is FC1(F)CCCC2CNCC21.
What is the InChIKey of 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole?
The InChIKey is QMVPTWXGZCVQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N/c9-8(10)3-1-2-6-4-11-5-7(6)8/h6-7,11H,1-5H2.
What are the key properties of 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole?
7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole has a molecular weight of 161.19 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole is sourced from PubChem (CID 55280858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).