2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine

C12H23FN2 — CID 170905499

IUPAC2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine
SMILESCC1CCC(F)C2C(CCN)C(C)NC12
InChIInChI=1S/C12H23FN2/c1-7-3-4-10(13)11-9(5-6-14)8(2)15-12(7)11/h7-12,15H,3-6,14H2,1-2H3
InChIKeyYQHNUJQEBQBLBN-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.70
Rot. Bonds2

About 2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine

2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine (PubChem CID 170905499) has the molecular formula C12H23FN2 and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine
PubChem CID170905499
Molecular FormulaC12H23FN2
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Name2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine
SMILESCC1CCC(F)C2C(CCN)C(C)NC12
InChIInChI=1S/C12H23FN2/c1-7-3-4-10(13)11-9(5-6-14)8(2)15-12(7)11/h7-12,15H,3-6,14H2,1-2H3
InChIKeyYQHNUJQEBQBLBN-UHFFFAOYSA-N
XLogP1.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine?
The IUPAC name of 2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine (CID 170905499) is 2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine.
What is the SMILES notation for 2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine?
The canonical SMILES for 2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine is CC1CCC(F)C2C(CCN)C(C)NC12.
What is the InChIKey of 2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine?
The InChIKey is YQHNUJQEBQBLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2/c1-7-3-4-10(13)11-9(5-6-14)8(2)15-12(7)11/h7-12,15H,3-6,14H2,1-2H3.
What are the key properties of 2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine?
2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine has a molecular weight of 214.33 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)ethanamine is sourced from PubChem (CID 170905499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).