2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-6-amine

C13H19FN2 — CID 174980262

IUPAC2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-6-amine
SMILESCC1(C)CN(CCF)Cc2ccc(N)cc21
InChIInChI=1S/C13H19FN2/c1-13(2)9-16(6-5-14)8-10-3-4-11(15)7-12(10)13/h3-4,7H,5-6,8-9,15H2,1-2H3
InChIKeyXZGSSZQZZAMDRB-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.33
Rot. Bonds2

About 2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-6-amine

2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-6-amine (PubChem CID 174980262) 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-6-amine.

Molecular Properties

Compound Name2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-6-amine
PubChem CID174980262
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-6-amine
SMILESCC1(C)CN(CCF)Cc2ccc(N)cc21
InChIInChI=1S/C13H19FN2/c1-13(2)9-16(6-5-14)8-10-3-4-11(15)7-12(10)13/h3-4,7H,5-6,8-9,15H2,1-2H3
InChIKeyXZGSSZQZZAMDRB-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-6-amine?
The IUPAC name of 2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-6-amine (CID 174980262) is 2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-6-amine.
What is the SMILES notation for 2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-6-amine?
The canonical SMILES for 2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-6-amine is CC1(C)CN(CCF)Cc2ccc(N)cc21.
What is the InChIKey of 2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-6-amine?
The InChIKey is XZGSSZQZZAMDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-13(2)9-16(6-5-14)8-10-3-4-11(15)7-12(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-6-amine?
2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-6-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-6-amine is sourced from PubChem (CID 174980262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).