2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine

C17H24F2N2 — CID 102725786

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine
SMILESNCC(c1ccc(F)cc1F)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H24F2N2/c18-13-7-8-14(15(19)10-13)17(11-20)21-9-3-5-12-4-1-2-6-16(12)21/h7-8,10,12,16-17H,1-6,9,11,20H2/t12-,16-,17?/m1/s1
InChIKeyPUQKNNADTIFTQP-ZJPCWUBNSA-N
MW294.39 g/mol
LogP3.62
Rot. Bonds3

About 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine (PubChem CID 102725786) has the molecular formula C17H24F2N2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine
PubChem CID102725786
Molecular FormulaC17H24F2N2
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine
SMILESNCC(c1ccc(F)cc1F)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H24F2N2/c18-13-7-8-14(15(19)10-13)17(11-20)21-9-3-5-12-4-1-2-6-16(12)21/h7-8,10,12,16-17H,1-6,9,11,20H2/t12-,16-,17?/m1/s1
InChIKeyPUQKNNADTIFTQP-ZJPCWUBNSA-N
XLogP3.62
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine with MolForge

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Related Compounds

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanamine
CID 114843235
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(3,4-difluorophenyl)ethanamine
CID 43628049
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,3-difluorophenyl)ethanamine
CID 65319085
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(3,5-difluorophenyl)ethanamine
CID 106528687
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine
CID 102725788
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine
CID 82747639
(2S)-2-(2,4-difluorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]ethanamine
CID 124552543
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-fluoro-2-methylphenyl)ethanamine
CID 62134810
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 65319130
2-(4-bromo-2-fluorophenyl)-2-(2,3-dimethylpiperidin-1-yl)ethanamine
CID 62123532
2-(2,4-difluorophenyl)-2-(4,4-dimethylpiperidin-1-yl)ethanamine
CID 55157458
2-cyclohexyl-2-(2,4-difluorophenyl)ethanamine
CID 80502991

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine (CID 102725786) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine is NCC(c1ccc(F)cc1F)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine?
The InChIKey is PUQKNNADTIFTQP-ZJPCWUBNSA-N. The full InChI is InChI=1S/C17H24F2N2/c18-13-7-8-14(15(19)10-13)17(11-20)21-9-3-5-12-4-1-2-6-16(12)21/h7-8,10,12,16-17H,1-6,9,11,20H2/t12-,16-,17?/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine has a molecular weight of 294.39 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine is sourced from PubChem (CID 102725786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).