2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine

C13H19FN2 — CID 86670028

IUPAC2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine
SMILESCC1(C)CN(CCF)Cc2cc(N)ccc21
InChIInChI=1S/C13H19FN2/c1-13(2)9-16(6-5-14)8-10-7-11(15)3-4-12(10)13/h3-4,7H,5-6,8-9,15H2,1-2H3
InChIKeyOVLAIVDVSIMRRT-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.33
Rot. Bonds2

About 2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine

2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine (PubChem CID 86670028) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine.

Molecular Properties

Compound Name2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine
PubChem CID86670028
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine
SMILESCC1(C)CN(CCF)Cc2cc(N)ccc21
InChIInChI=1S/C13H19FN2/c1-13(2)9-16(6-5-14)8-10-7-11(15)3-4-12(10)13/h3-4,7H,5-6,8-9,15H2,1-2H3
InChIKeyOVLAIVDVSIMRRT-UHFFFAOYSA-N
XLogP2.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.33
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-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine?
The IUPAC name of 2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine (CID 86670028) is 2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine.
What is the SMILES notation for 2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine?
The canonical SMILES for 2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine is CC1(C)CN(CCF)Cc2cc(N)ccc21.
What is the InChIKey of 2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine?
The InChIKey is OVLAIVDVSIMRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-13(2)9-16(6-5-14)8-10-7-11(15)3-4-12(10)13/h3-4,7H,5-6,8-9,15H2,1-2H3.
What are the key properties of 2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine?
2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine has a molecular weight of 222.31 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-amine is sourced from PubChem (CID 86670028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).