7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid

C18H15F3N2O3 — CID 44525576

IUPAC7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2ccc3ccnc(N)c3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14N2O.C2HF3O2/c1-19-14-4-2-3-12(9-14)13-6-5-11-7-8-18-16(17)15(11)10-13;3-2(4,5)1(6)7/h2-10H,1H3,(H2,17,18);(H,6,7)
InChIKeyBEKKOSFSLNLAPS-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.13
Rot. Bonds2

About 7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid

7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 44525576) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
PubChem CID44525576
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2ccc3ccnc(N)c3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14N2O.C2HF3O2/c1-19-14-4-2-3-12(9-14)13-6-5-11-7-8-18-16(17)15(11)10-13;3-2(4,5)1(6)7/h2-10H,1H3,(H2,17,18);(H,6,7)
InChIKeyBEKKOSFSLNLAPS-UHFFFAOYSA-N
XLogP4.13
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid (CID 44525576) is 7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid is COc1cccc(-c2ccc3ccnc(N)c3c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BEKKOSFSLNLAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O.C2HF3O2/c1-19-14-4-2-3-12(9-14)13-6-5-11-7-8-18-16(17)15(11)10-13;3-2(4,5)1(6)7/h2-10H,1H3,(H2,17,18);(H,6,7).
What are the key properties of 7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 364.32 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).