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

C10H18F2N2 — CID 130986086

IUPAC2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CCC2CN(CC(F)F)CC2C1
InChIInChI=1S/C10H18F2N2/c11-10(12)6-14-4-7-1-2-9(13)3-8(7)5-14/h7-10H,1-6,13H2
InChIKeyPXIJNTSYKZQHFS-UHFFFAOYSA-N
MW204.26 g/mol
LogP1.31
Rot. Bonds2

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

2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 130986086) has the molecular formula C10H18F2N2 and a molecular weight of 204.26 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID130986086
Molecular FormulaC10H18F2N2
Molecular Weight204.26 g/mol
Exact Mass204.14
IUPAC Name2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CCC2CN(CC(F)F)CC2C1
InChIInChI=1S/C10H18F2N2/c11-10(12)6-14-4-7-1-2-9(13)3-8(7)5-14/h7-10H,1-6,13H2
InChIKeyPXIJNTSYKZQHFS-UHFFFAOYSA-N
XLogP1.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 130628620
(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-amine
CID 79005005
(5R)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 155648643
3-(chloromethyl)-1-(2,2-difluoroethyl)azetidine
CID 130531167
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one
CID 43596073
3-(3-aminocyclopentyl)cyclopentan-1-amine;methane
CID 160598150
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 61277574
(3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 82843054
(1S,3R,6R)-bicyclo[4.1.0]heptan-3-amine
CID 125040803
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]decan-1-one
CID 65428472
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one
CID 43596223
[1-(2,2-difluoroethyl)azepan-3-yl]methanamine
CID 84664091

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 130986086) is 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is NC1CCC2CN(CC(F)F)CC2C1.
What is the InChIKey of 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is PXIJNTSYKZQHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2/c11-10(12)6-14-4-7-1-2-9(13)3-8(7)5-14/h7-10H,1-6,13H2.
What are the key properties of 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 204.26 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 130986086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).