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

C17H24F2N2 — CID 107522127

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-difluorophenyl)ethanamine
SMILESNC(CN1CCC[C@H]2CCCC[C@H]21)c1cc(F)ccc1F
InChIInChI=1S/C17H24F2N2/c18-13-7-8-15(19)14(10-13)16(20)11-21-9-3-5-12-4-1-2-6-17(12)21/h7-8,10,12,16-17H,1-6,9,11,20H2/t12-,16?,17-/m1/s1
InChIKeyRRJJDHZCXGXHBZ-SCWIMFDPSA-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]-1-(2,5-difluorophenyl)ethanamine

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-difluorophenyl)ethanamine (PubChem CID 107522127) 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]-1-(2,5-difluorophenyl)ethanamine.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-difluorophenyl)ethanamine
PubChem CID107522127
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]-1-(2,5-difluorophenyl)ethanamine
SMILESNC(CN1CCC[C@H]2CCCC[C@H]21)c1cc(F)ccc1F
InChIInChI=1S/C17H24F2N2/c18-13-7-8-15(19)14(10-13)16(20)11-21-9-3-5-12-4-1-2-6-17(12)21/h7-8,10,12,16-17H,1-6,9,11,20H2/t12-,16?,17-/m1/s1
InChIKeyRRJJDHZCXGXHBZ-SCWIMFDPSA-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]-1-(2,5-difluorophenyl)ethanamine with MolForge

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Related Compounds

1-(2,5-difluorophenyl)-2-(2-ethylpyrrolidin-1-yl)ethanamine
CID 107519852
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-fluorophenyl)ethanamine
CID 107522123
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-fluorophenyl)propan-1-amine
CID 62643800
1-(2,4-difluorophenyl)-2-(2,3-dimethylpiperidin-1-yl)ethanamine
CID 107520774
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine
CID 102726753
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(2-fluorophenyl)-2-methylpropan-1-amine
CID 115996978
2-(cyclohexylmethoxy)-1-(2,5-difluorophenyl)ethanamine
CID 107523541
1-(2,5-difluorophenyl)-2-[4-(2-methylpropyl)piperazin-1-yl]ethanamine
CID 107520830
2-cyclopentylsulfanyl-1-(2,5-difluorophenyl)ethanamine
CID 65139295
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(2-methoxy-5-methylphenyl)ethanamine
CID 65320598
2-cyclohexyloxy-1-(2,5-difluorophenyl)ethanamine
CID 16793773
1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]ethanamine
CID 65320484

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]-1-(2,5-difluorophenyl)ethanamine?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-difluorophenyl)ethanamine (CID 107522127) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-difluorophenyl)ethanamine.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-difluorophenyl)ethanamine?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-difluorophenyl)ethanamine is NC(CN1CCC[C@H]2CCCC[C@H]21)c1cc(F)ccc1F.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-difluorophenyl)ethanamine?
The InChIKey is RRJJDHZCXGXHBZ-SCWIMFDPSA-N. The full InChI is InChI=1S/C17H24F2N2/c18-13-7-8-15(19)14(10-13)16(20)11-21-9-3-5-12-4-1-2-6-17(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]-1-(2,5-difluorophenyl)ethanamine?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-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]-1-(2,5-difluorophenyl)ethanamine is sourced from PubChem (CID 107522127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).