N-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine

C17H30F2N2 — CID 167204203

IUPACN-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)CCC1=CNC2CCCC(F)CC(F)C12
InChIInChI=1S/C17H30F2N2/c1-3-9-21(4-2)10-8-13-12-20-16-7-5-6-14(18)11-15(19)17(13)16/h12,14-17,20H,3-11H2,1-2H3
InChIKeyJDKZIOQNLKQCQX-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.83
Rot. Bonds6

About N-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine

N-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine (PubChem CID 167204203) has the molecular formula C17H30F2N2 and a molecular weight of 300.44 g/mol. Its IUPAC name is N-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine
PubChem CID167204203
Molecular FormulaC17H30F2N2
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC NameN-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)CCC1=CNC2CCCC(F)CC(F)C12
InChIInChI=1S/C17H30F2N2/c1-3-9-21(4-2)10-8-13-12-20-16-7-5-6-14(18)11-15(19)17(13)16/h12,14-17,20H,3-11H2,1-2H3
InChIKeyJDKZIOQNLKQCQX-UHFFFAOYSA-N
XLogP3.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine?
The IUPAC name of N-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine (CID 167204203) is N-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine.
What is the SMILES notation for N-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine?
The canonical SMILES for N-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine is CCCN(CC)CCC1=CNC2CCCC(F)CC(F)C12.
What is the InChIKey of N-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine?
The InChIKey is JDKZIOQNLKQCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F2N2/c1-3-9-21(4-2)10-8-13-12-20-16-7-5-6-14(18)11-15(19)17(13)16/h12,14-17,20H,3-11H2,1-2H3.
What are the key properties of N-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine?
N-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine has a molecular weight of 300.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,6-difluoro-3a,4,5,6,7,8,9,9a-octahydro-1H-cycloocta[b]pyrrol-3-yl)ethyl]-N-ethylpropan-1-amine is sourced from PubChem (CID 167204203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).