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

C17H16F3N3 — CID 16731001

IUPAC6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine
SMILESNCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N
InChIInChI=1S/C17H16F3N3/c18-17(19,20)16(13-4-2-1-3-5-13)9-12-8-11(10-21)6-7-14(12)15(22)23-16/h1-8H,9-10,21H2,(H2,22,23)
InChIKeyQQWAOJABIFZFBH-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.86
Rot. Bonds2

About 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine

6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine (PubChem CID 16731001) has the molecular formula C17H16F3N3 and a molecular weight of 319.33 g/mol. Its IUPAC name is 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine.

Molecular Properties

Compound Name6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine
PubChem CID16731001
Molecular FormulaC17H16F3N3
Molecular Weight319.33 g/mol
Exact Mass319.13
IUPAC Name6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine
SMILESNCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N
InChIInChI=1S/C17H16F3N3/c18-17(19,20)16(13-4-2-1-3-5-13)9-12-8-11(10-21)6-7-14(12)15(22)23-16/h1-8H,9-10,21H2,(H2,22,23)
InChIKeyQQWAOJABIFZFBH-UHFFFAOYSA-N
XLogP2.86
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine?
The IUPAC name of 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine (CID 16731001) is 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine.
What is the SMILES notation for 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine?
The canonical SMILES for 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine is NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N.
What is the InChIKey of 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine?
The InChIKey is QQWAOJABIFZFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3/c18-17(19,20)16(13-4-2-1-3-5-13)9-12-8-11(10-21)6-7-14(12)15(22)23-16/h1-8H,9-10,21H2,(H2,22,23).
What are the key properties of 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine?
6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine has a molecular weight of 319.33 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine is sourced from PubChem (CID 16731001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).