2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine

C12H17FN2O — CID 59442094

IUPAC2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCOc1cc2c(cc1N)CN(CCF)CC2
InChIInChI=1S/C12H17FN2O/c1-16-12-7-9-2-4-15(5-3-13)8-10(9)6-11(12)14/h6-7H,2-5,8,14H2,1H3
InChIKeyAOVNNLVSGGRAMT-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.61
Rot. Bonds3

About 2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine

2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 59442094) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID59442094
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCOc1cc2c(cc1N)CN(CCF)CC2
InChIInChI=1S/C12H17FN2O/c1-16-12-7-9-2-4-15(5-3-13)8-10(9)6-11(12)14/h6-7H,2-5,8,14H2,1H3
InChIKeyAOVNNLVSGGRAMT-UHFFFAOYSA-N
XLogP1.61
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine (CID 59442094) is 2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for 2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for 2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine is COc1cc2c(cc1N)CN(CCF)CC2.
What is the InChIKey of 2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is AOVNNLVSGGRAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-16-12-7-9-2-4-15(5-3-13)8-10(9)6-11(12)14/h6-7H,2-5,8,14H2,1H3.
What are the key properties of 2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine?
2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 224.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 59442094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).