3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine

C23H19F3N2O — CID 16730844

IUPAC3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine
SMILESCOc1cccc(-c2cccc(C3(C(F)(F)F)Cc4ccccc4C(N)=N3)c2)c1
InChIInChI=1S/C23H19F3N2O/c1-29-19-10-5-8-16(13-19)15-7-4-9-18(12-15)22(23(24,25)26)14-17-6-2-3-11-20(17)21(27)28-22/h2-13H,14H2,1H3,(H2,27,28)
InChIKeyXPMXDLYTDKKEGC-UHFFFAOYSA-N
MW396.41 g/mol
LogP5.08
Rot. Bonds3

About 3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine

3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine (PubChem CID 16730844) has the molecular formula C23H19F3N2O and a molecular weight of 396.41 g/mol. Its IUPAC name is 3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine.

Molecular Properties

Compound Name3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine
PubChem CID16730844
Molecular FormulaC23H19F3N2O
Molecular Weight396.41 g/mol
Exact Mass396.14
IUPAC Name3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine
SMILESCOc1cccc(-c2cccc(C3(C(F)(F)F)Cc4ccccc4C(N)=N3)c2)c1
InChIInChI=1S/C23H19F3N2O/c1-29-19-10-5-8-16(13-19)15-7-4-9-18(12-15)22(23(24,25)26)14-17-6-2-3-11-20(17)21(27)28-22/h2-13H,14H2,1H3,(H2,27,28)
InChIKeyXPMXDLYTDKKEGC-UHFFFAOYSA-N
XLogP5.08
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine?
The IUPAC name of 3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine (CID 16730844) is 3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine.
What is the SMILES notation for 3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine?
The canonical SMILES for 3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine is COc1cccc(-c2cccc(C3(C(F)(F)F)Cc4ccccc4C(N)=N3)c2)c1.
What is the InChIKey of 3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine?
The InChIKey is XPMXDLYTDKKEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O/c1-29-19-10-5-8-16(13-19)15-7-4-9-18(12-15)22(23(24,25)26)14-17-6-2-3-11-20(17)21(27)28-22/h2-13H,14H2,1H3,(H2,27,28).
What are the key properties of 3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine?
3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine has a molecular weight of 396.41 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxyphenyl)phenyl]-3-(trifluoromethyl)-4H-isoquinolin-1-amine is sourced from PubChem (CID 16730844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).