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

C24H19F3N2O3 — CID 44525689

IUPAC7-(4-phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESNc1nccc2ccc(-c3ccc(OCc4ccccc4)cc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18N2O.C2HF3O2/c23-22-21-14-19(7-6-18(21)12-13-24-22)17-8-10-20(11-9-17)25-15-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-14H,15H2,(H2,23,24);(H,6,7)
InChIKeyDJLKRBZESFYZEE-UHFFFAOYSA-N
MW440.42 g/mol
LogP5.70
Rot. Bonds4

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

7-(4-phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 44525689) has the molecular formula C24H19F3N2O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is 7-(4-phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(4-phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
PubChem CID44525689
Molecular FormulaC24H19F3N2O3
Molecular Weight440.42 g/mol
Exact Mass440.13
IUPAC Name7-(4-phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESNc1nccc2ccc(-c3ccc(OCc4ccccc4)cc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18N2O.C2HF3O2/c23-22-21-14-19(7-6-18(21)12-13-24-22)17-8-10-20(11-9-17)25-15-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-14H,15H2,(H2,23,24);(H,6,7)
InChIKeyDJLKRBZESFYZEE-UHFFFAOYSA-N
XLogP5.70
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(4-phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid (CID 44525689) is 7-(4-phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(4-phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(4-phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid is Nc1nccc2ccc(-c3ccc(OCc4ccccc4)cc3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(4-phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DJLKRBZESFYZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O.C2HF3O2/c23-22-21-14-19(7-6-18(21)12-13-24-22)17-8-10-20(11-9-17)25-15-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-14H,15H2,(H2,23,24);(H,6,7).
What are the key properties of 7-(4-phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
7-(4-phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 440.42 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).