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

C17H25FN2 — CID 102726753

IUPAC1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine
SMILESCC(N)c1cc(F)ccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H25FN2/c1-12(19)15-11-14(18)8-9-17(15)20-10-4-6-13-5-2-3-7-16(13)20/h8-9,11-13,16H,2-7,10,19H2,1H3/t12?,13-,16-/m1/s1
InChIKeyABHCZQIEAYNTQM-LLQOJDTPSA-N
MW276.40 g/mol
LogP4.00
Rot. Bonds2

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

1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine (PubChem CID 102726753) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine.

Molecular Properties

Compound Name1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine
PubChem CID102726753
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine
SMILESCC(N)c1cc(F)ccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H25FN2/c1-12(19)15-11-14(18)8-9-17(15)20-10-4-6-13-5-2-3-7-16(13)20/h8-9,11-13,16H,2-7,10,19H2,1H3/t12?,13-,16-/m1/s1
InChIKeyABHCZQIEAYNTQM-LLQOJDTPSA-N
XLogP4.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]ethanamine
CID 65320484
1-[5-bromo-2-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanamine
CID 82967867
1-[2-(2,3-dimethylpiperidin-1-yl)-5-fluorophenyl]ethanamine
CID 62124442
(1S)-1-[2-(2,3-dimethylpiperidin-1-yl)-5-fluorophenyl]ethanamine
CID 55190676
(1R)-1-[2-(2-ethylpiperidin-1-yl)-5-fluorophenyl]ethanamine
CID 63368240
1-(5-fluoro-2-pyrrolidin-1-ylphenyl)ethanamine
CID 43188715
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-fluorophenyl]ethanamine
CID 102726773
(1R)-1-[3-chloro-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanamine
CID 63368798
1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 43628379
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004498
3-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 55076409
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine
CID 102726748

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine?
The IUPAC name of 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine (CID 102726753) is 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine.
What is the SMILES notation for 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine?
The canonical SMILES for 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine is CC(N)c1cc(F)ccc1N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine?
The InChIKey is ABHCZQIEAYNTQM-LLQOJDTPSA-N. The full InChI is InChI=1S/C17H25FN2/c1-12(19)15-11-14(18)8-9-17(15)20-10-4-6-13-5-2-3-7-16(13)20/h8-9,11-13,16H,2-7,10,19H2,1H3/t12?,13-,16-/m1/s1.
What are the key properties of 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine?
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine has a molecular weight of 276.40 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine is sourced from PubChem (CID 102726753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).