3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine

C16H13F3N2 — CID 16730842

IUPAC3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine
SMILESNC1=NC(c2ccccc2)(C(F)(F)F)Cc2ccccc21
InChIInChI=1S/C16H13F3N2/c17-16(18,19)15(12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)14(20)21-15/h1-9H,10H2,(H2,20,21)
InChIKeyGTJDXLKXKDCUPE-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.41
Rot. Bonds1

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

3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine (PubChem CID 16730842) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine.

Molecular Properties

Compound Name3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine
PubChem CID16730842
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine
SMILESNC1=NC(c2ccccc2)(C(F)(F)F)Cc2ccccc21
InChIInChI=1S/C16H13F3N2/c17-16(18,19)15(12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)14(20)21-15/h1-9H,10H2,(H2,20,21)
InChIKeyGTJDXLKXKDCUPE-UHFFFAOYSA-N
XLogP3.41
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine?
The IUPAC name of 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine (CID 16730842) is 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine.
What is the SMILES notation for 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine?
The canonical SMILES for 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine is NC1=NC(c2ccccc2)(C(F)(F)F)Cc2ccccc21.
What is the InChIKey of 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine?
The InChIKey is GTJDXLKXKDCUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c17-16(18,19)15(12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)14(20)21-15/h1-9H,10H2,(H2,20,21).
What are the key properties of 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine?
3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine has a molecular weight of 290.29 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine is sourced from PubChem (CID 16730842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).