7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine

C21H14F2N2 — CID 44527392

IUPAC7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine
SMILESNc1ncc(-c2ccc(F)cc2)c2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C21H14F2N2/c22-16-7-4-13(5-8-16)20-12-25-21(24)19-11-15(6-9-18(19)20)14-2-1-3-17(23)10-14/h1-12H,(H2,24,25)
InChIKeyRYPLSELBRAXXOD-UHFFFAOYSA-N
MW332.35 g/mol
LogP5.43
Rot. Bonds2

About 7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine

7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine (PubChem CID 44527392) has the molecular formula C21H14F2N2 and a molecular weight of 332.35 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine.

Molecular Properties

Compound Name7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine
PubChem CID44527392
Molecular FormulaC21H14F2N2
Molecular Weight332.35 g/mol
Exact Mass332.11
IUPAC Name7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine
SMILESNc1ncc(-c2ccc(F)cc2)c2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C21H14F2N2/c22-16-7-4-13(5-8-16)20-12-25-21(24)19-11-15(6-9-18(19)20)14-2-1-3-17(23)10-14/h1-12H,(H2,24,25)
InChIKeyRYPLSELBRAXXOD-UHFFFAOYSA-N
XLogP5.43
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.35
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine?
The IUPAC name of 7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine (CID 44527392) is 7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine.
What is the SMILES notation for 7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine?
The canonical SMILES for 7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine is Nc1ncc(-c2ccc(F)cc2)c2ccc(-c3cccc(F)c3)cc12.
What is the InChIKey of 7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine?
The InChIKey is RYPLSELBRAXXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2/c22-16-7-4-13(5-8-16)20-12-25-21(24)19-11-15(6-9-18(19)20)14-2-1-3-17(23)10-14/h1-12H,(H2,24,25).
What are the key properties of 7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine?
7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine has a molecular weight of 332.35 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine is sourced from PubChem (CID 44527392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).