3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline

C15H21FN2 — CID 60874806

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline
SMILESNc1cc(F)cc(N2CCCC3CCCCC32)c1
InChIInChI=1S/C15H21FN2/c16-12-8-13(17)10-14(9-12)18-7-3-5-11-4-1-2-6-15(11)18/h8-11,15H,1-7,17H2
InChIKeyFLRPCZIKXSGXHT-UHFFFAOYSA-N
MW248.34 g/mol
LogP3.57
Rot. Bonds1

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline (PubChem CID 60874806) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline
PubChem CID60874806
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline
SMILESNc1cc(F)cc(N2CCCC3CCCCC32)c1
InChIInChI=1S/C15H21FN2/c16-12-8-13(17)10-14(9-12)18-7-3-5-11-4-1-2-6-15(11)18/h8-11,15H,1-7,17H2
InChIKeyFLRPCZIKXSGXHT-UHFFFAOYSA-N
XLogP3.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline (CID 60874806) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline is Nc1cc(F)cc(N2CCCC3CCCCC32)c1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline?
The InChIKey is FLRPCZIKXSGXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c16-12-8-13(17)10-14(9-12)18-7-3-5-11-4-1-2-6-15(11)18/h8-11,15H,1-7,17H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline has a molecular weight of 248.34 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline is sourced from PubChem (CID 60874806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).