N-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine

C13H25FN2 — CID 165026796

IUPACN-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine
SMILESCCN(C)CCC1CNC2CC(F)CCC12
InChIInChI=1S/C13H25FN2/c1-3-16(2)7-6-10-9-15-13-8-11(14)4-5-12(10)13/h10-13,15H,3-9H2,1-2H3
InChIKeyMACPYKQYTVTATB-UHFFFAOYSA-N
MW228.35 g/mol
LogP2.05
Rot. Bonds4

About N-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine

N-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine (PubChem CID 165026796) has the molecular formula C13H25FN2 and a molecular weight of 228.35 g/mol. Its IUPAC name is N-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine.

Molecular Properties

Compound NameN-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine
PubChem CID165026796
Molecular FormulaC13H25FN2
Molecular Weight228.35 g/mol
Exact Mass228.20
IUPAC NameN-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine
SMILESCCN(C)CCC1CNC2CC(F)CCC12
InChIInChI=1S/C13H25FN2/c1-3-16(2)7-6-10-9-15-13-8-11(14)4-5-12(10)13/h10-13,15H,3-9H2,1-2H3
InChIKeyMACPYKQYTVTATB-UHFFFAOYSA-N
XLogP2.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine?
The IUPAC name of N-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine (CID 165026796) is N-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine.
What is the SMILES notation for N-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine?
The canonical SMILES for N-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine is CCN(C)CCC1CNC2CC(F)CCC12.
What is the InChIKey of N-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine?
The InChIKey is MACPYKQYTVTATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN2/c1-3-16(2)7-6-10-9-15-13-8-11(14)4-5-12(10)13/h10-13,15H,3-9H2,1-2H3.
What are the key properties of N-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine?
N-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine has a molecular weight of 228.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-N-methylethanamine is sourced from PubChem (CID 165026796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).