2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

C10H17F2N — CID 130628620

IUPAC2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESFC(F)CN1CC2CCCCC2C1
InChIInChI=1S/C10H17F2N/c11-10(12)7-13-5-8-3-1-2-4-9(8)6-13/h8-10H,1-7H2
InChIKeyLIUUZYXCBIFMQQ-UHFFFAOYSA-N
MW189.25 g/mol
LogP2.37
Rot. Bonds2

About 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 130628620) has the molecular formula C10H17F2N and a molecular weight of 189.25 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID130628620
Molecular FormulaC10H17F2N
Molecular Weight189.25 g/mol
Exact Mass189.13
IUPAC Name2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESFC(F)CN1CC2CCCCC2C1
InChIInChI=1S/C10H17F2N/c11-10(12)7-13-5-8-3-1-2-4-9(8)6-13/h8-10H,1-7H2
InChIKeyLIUUZYXCBIFMQQ-UHFFFAOYSA-N
XLogP2.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 130986086
(3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol
CID 124681434
(2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine
CID 130623539
5-(2,2-difluoroethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 130682687
3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile
CID 130778622
3-(chloromethyl)-1-(2,2-difluoroethyl)azetidine
CID 130531167
3-chloro-1-(2,2-difluoroethyl)pyrrolidine
CID 63387384
(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-amine
CID 79005005
[1-(2,2-difluoroethyl)azepan-3-yl]methanamine
CID 84664091
6-(2,2-difluoroethyl)-6-azabicyclo[3.2.0]heptane
CID 130685379
2-cyclopropyl-4-(2,2-difluoroethyl)morpholine
CID 130626261
2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 14761806

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 130628620) is 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is FC(F)CN1CC2CCCCC2C1.
What is the InChIKey of 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is LIUUZYXCBIFMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2N/c11-10(12)7-13-5-8-3-1-2-4-9(8)6-13/h8-10H,1-7H2.
What are the key properties of 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 189.25 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 130628620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).