2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline

C15H15FN2 — CID 62375892

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline
SMILESNc1ccc(F)cc1N1CCc2ccccc2C1
InChIInChI=1S/C15H15FN2/c16-13-5-6-14(17)15(9-13)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,9H,7-8,10,17H2
InChIKeyJCIFSURCILMVOL-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.97
Rot. Bonds1

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline (PubChem CID 62375892) has the molecular formula C15H15FN2 and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline
PubChem CID62375892
Molecular FormulaC15H15FN2
Molecular Weight242.30 g/mol
Exact Mass242.12
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline
SMILESNc1ccc(F)cc1N1CCc2ccccc2C1
InChIInChI=1S/C15H15FN2/c16-13-5-6-14(17)15(9-13)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,9H,7-8,10,17H2
InChIKeyJCIFSURCILMVOL-UHFFFAOYSA-N
XLogP2.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.97
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-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline (CID 62375892) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline is Nc1ccc(F)cc1N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline?
The InChIKey is JCIFSURCILMVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2/c16-13-5-6-14(17)15(9-13)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,9H,7-8,10,17H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline has a molecular weight of 242.30 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline is sourced from PubChem (CID 62375892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).