(3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole

C8H13F2N — CID 129374954

IUPAC(3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole
SMILESFC1(F)CCC[C@H]2CNC[C@H]21
InChIInChI=1S/C8H13F2N/c9-8(10)3-1-2-6-4-11-5-7(6)8/h6-7,11H,1-5H2/t6-,7+/m0/s1
InChIKeyQMVPTWXGZCVQFG-NKWVEPMBSA-N
MW161.19 g/mol
LogP1.64
Rot. Bonds

About (3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole

(3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole (PubChem CID 129374954) has the molecular formula C8H13F2N and a molecular weight of 161.19 g/mol. Its IUPAC name is (3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole
PubChem CID129374954
Molecular FormulaC8H13F2N
Molecular Weight161.19 g/mol
Exact Mass161.10
IUPAC Name(3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole
SMILESFC1(F)CCC[C@H]2CNC[C@H]21
InChIInChI=1S/C8H13F2N/c9-8(10)3-1-2-6-4-11-5-7(6)8/h6-7,11H,1-5H2/t6-,7+/m0/s1
InChIKeyQMVPTWXGZCVQFG-NKWVEPMBSA-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

Analyze (3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole with MolForge

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Related Compounds

7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole;hydrochloride
CID 146049546
(3aS,6aS)-4,4-difluoro-2,3,3a,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 96581646
(4aR,8aS)-5,5-difluoro-2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinoline;hydrochloride
CID 155819804
(1R,6S)-2,2-difluorobicyclo[4.1.0]heptane
CID 163491628
(3aS,4R,7aR)-4-amino-1,2,3,3a,5,6,7,7a-octahydroisoindole-4-carboxylic acid
CID 124709806
(3aS,4R,7aR)-4-(4-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydroisoindol-4-ol
CID 100876188
(2R)-2-cyclohexyl-1,1-difluorocyclohexane
CID 125450825
3-cyclobutyl-4-fluoro-4-methylpiperidine
CID 84717415
(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride
CID 67080793
(12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocycloundeca[c]pyrrole
CID 122625912
CID 172701380
CID 172701380
(1R,5S)-6,6-difluoro-3-azabicyclo[3.1.0]hexane
CID 51900833

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole?
The IUPAC name of (3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole (CID 129374954) is (3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole.
What is the SMILES notation for (3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole?
The canonical SMILES for (3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole is FC1(F)CCC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole?
The InChIKey is QMVPTWXGZCVQFG-NKWVEPMBSA-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/t6-,7+/m0/s1.
What are the key properties of (3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole?
(3aR,7aS)-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 (3aR,7aS)-7,7-difluoro-1,2,3,3a,4,5,6,7a-octahydroisoindole is sourced from PubChem (CID 129374954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).