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

C15H20ClFN2 — CID 66078387

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloro-4-fluoroaniline
SMILESNc1cc(Cl)c(F)cc1N1CCC2CCCCC2C1
InChIInChI=1S/C15H20ClFN2/c16-12-7-14(18)15(8-13(12)17)19-6-5-10-3-1-2-4-11(10)9-19/h7-8,10-11H,1-6,9,18H2
InChIKeyCBQUZTSOJZPJKV-UHFFFAOYSA-N
MW282.79 g/mol
LogP4.08
Rot. Bonds1

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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloro-4-fluoroaniline (PubChem CID 66078387) has the molecular formula C15H20ClFN2 and a molecular weight of 282.79 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloro-4-fluoroaniline.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloro-4-fluoroaniline
PubChem CID66078387
Molecular FormulaC15H20ClFN2
Molecular Weight282.79 g/mol
Exact Mass282.13
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloro-4-fluoroaniline
SMILESNc1cc(Cl)c(F)cc1N1CCC2CCCCC2C1
InChIInChI=1S/C15H20ClFN2/c16-12-7-14(18)15(8-13(12)17)19-6-5-10-3-1-2-4-11(10)9-19/h7-8,10-11H,1-6,9,18H2
InChIKeyCBQUZTSOJZPJKV-UHFFFAOYSA-N
XLogP4.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 54.08
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 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloro-4-fluoroaniline?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloro-4-fluoroaniline (CID 66078387) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloro-4-fluoroaniline.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloro-4-fluoroaniline?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloro-4-fluoroaniline is Nc1cc(Cl)c(F)cc1N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloro-4-fluoroaniline?
The InChIKey is CBQUZTSOJZPJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2/c16-12-7-14(18)15(8-13(12)17)19-6-5-10-3-1-2-4-11(10)9-19/h7-8,10-11H,1-6,9,18H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloro-4-fluoroaniline?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloro-4-fluoroaniline has a molecular weight of 282.79 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloro-4-fluoroaniline is sourced from PubChem (CID 66078387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).