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

C8H14ClF2N — CID 146049546

IUPAC7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole;hydrochloride
SMILESCl.FC1(F)CCCC2CNCC21
InChIInChI=1S/C8H13F2N.ClH/c9-8(10)3-1-2-6-4-11-5-7(6)8;/h6-7,11H,1-5H2;1H
InChIKeyCSUVBVKSNQTUOP-UHFFFAOYSA-N
MW197.66 g/mol
LogP2.06
Rot. Bonds

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

7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole;hydrochloride (PubChem CID 146049546) has the molecular formula C8H14ClF2N and a molecular weight of 197.66 g/mol. Its IUPAC name is 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole;hydrochloride.

Molecular Properties

Compound Name7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole;hydrochloride
PubChem CID146049546
Molecular FormulaC8H14ClF2N
Molecular Weight197.66 g/mol
Exact Mass197.08
IUPAC Name7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole;hydrochloride
SMILESCl.FC1(F)CCCC2CNCC21
InChIInChI=1S/C8H13F2N.ClH/c9-8(10)3-1-2-6-4-11-5-7(6)8;/h6-7,11H,1-5H2;1H
InChIKeyCSUVBVKSNQTUOP-UHFFFAOYSA-N
XLogP2.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.06
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;hydrochloride?
The IUPAC name of 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole;hydrochloride (CID 146049546) is 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole;hydrochloride.
What is the SMILES notation for 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole;hydrochloride?
The canonical SMILES for 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole;hydrochloride is Cl.FC1(F)CCCC2CNCC21.
What is the InChIKey of 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole;hydrochloride?
The InChIKey is CSUVBVKSNQTUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N.ClH/c9-8(10)3-1-2-6-4-11-5-7(6)8;/h6-7,11H,1-5H2;1H.
What are the key properties of 7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole;hydrochloride?
7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole;hydrochloride has a molecular weight of 197.66 g/mol, XLogP of 2.06, 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;hydrochloride is sourced from PubChem (CID 146049546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).