7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid

C23H17F3N2O3 — CID 44525707

IUPAC7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESNc1nccc2ccc(-c3ccc(Oc4ccccc4)cc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16N2O.C2HF3O2/c22-21-20-14-17(7-6-16(20)12-13-23-21)15-8-10-19(11-9-15)24-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-14H,(H2,22,23);(H,6,7)
InChIKeyVONOBWDJUKZQME-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.91
Rot. Bonds3

About 7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid

7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 44525707) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is 7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
PubChem CID44525707
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESNc1nccc2ccc(-c3ccc(Oc4ccccc4)cc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16N2O.C2HF3O2/c22-21-20-14-17(7-6-16(20)12-13-23-21)15-8-10-19(11-9-15)24-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-14H,(H2,22,23);(H,6,7)
InChIKeyVONOBWDJUKZQME-UHFFFAOYSA-N
XLogP5.91
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid (CID 44525707) is 7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid is Nc1nccc2ccc(-c3ccc(Oc4ccccc4)cc3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VONOBWDJUKZQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O.C2HF3O2/c22-21-20-14-17(7-6-16(20)12-13-23-21)15-8-10-19(11-9-15)24-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-14H,(H2,22,23);(H,6,7).
What are the key properties of 7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 426.39 g/mol, XLogP of 5.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).