2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine

C10H18F2N2 — CID 121201923

IUPAC2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine
SMILESNCCN1CC2CCCC(F)(F)C2C1
InChIInChI=1S/C10H18F2N2/c11-10(12)3-1-2-8-6-14(5-4-13)7-9(8)10/h8-9H,1-7,13H2
InChIKeyOTQJLZQOJWJNRS-UHFFFAOYSA-N
MW204.26 g/mol
LogP1.31
Rot. Bonds2

About 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine

2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine (PubChem CID 121201923) has the molecular formula C10H18F2N2 and a molecular weight of 204.26 g/mol. Its IUPAC name is 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine.

Molecular Properties

Compound Name2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine
PubChem CID121201923
Molecular FormulaC10H18F2N2
Molecular Weight204.26 g/mol
Exact Mass204.14
IUPAC Name2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine
SMILESNCCN1CC2CCCC(F)(F)C2C1
InChIInChI=1S/C10H18F2N2/c11-10(12)3-1-2-8-6-14(5-4-13)7-9(8)10/h8-9H,1-7,13H2
InChIKeyOTQJLZQOJWJNRS-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-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol
CID 121215379
(3aR,7aS)-2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole
CID 129497490
2-(2-azidoethyl)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole
CID 121201925
2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide
CID 129497515
2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanamine
CID 98010112
1-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one
CID 129498325
1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one
CID 129498328
2-(3-azabicyclo[3.2.0]heptan-3-yl)ethanamine
CID 55290906
(3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide
CID 129495154
(1R,6S)-2,2-difluorobicyclo[4.1.0]heptane
CID 163491628
2-(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetic acid;hydrochloride
CID 130628861
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethanamine;hydrochloride
CID 130157372

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine?
The IUPAC name of 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine (CID 121201923) is 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine.
What is the SMILES notation for 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine?
The canonical SMILES for 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine is NCCN1CC2CCCC(F)(F)C2C1.
What is the InChIKey of 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine?
The InChIKey is OTQJLZQOJWJNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2/c11-10(12)3-1-2-8-6-14(5-4-13)7-9(8)10/h8-9H,1-7,13H2.
What are the key properties of 2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine?
2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine 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-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine is sourced from PubChem (CID 121201923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).