6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid)

C21H18F9N3O4 — CID 16731000

IUPAC6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16F3N3.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-8H,9-10,21H2,(H2,22,23);2*(H,6,7)
InChIKeySYERAYVVVVBYAX-UHFFFAOYSA-N
MW547.37 g/mol
LogP4.13
Rot. Bonds2

About 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid)

6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 16731000) has the molecular formula C21H18F9N3O4 and a molecular weight of 547.37 g/mol. Its IUPAC name is 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID16731000
Molecular FormulaC21H18F9N3O4
Molecular Weight547.37 g/mol
Exact Mass547.12
IUPAC Name6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16F3N3.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-8H,9-10,21H2,(H2,22,23);2*(H,6,7)
InChIKeySYERAYVVVVBYAX-UHFFFAOYSA-N
XLogP4.13
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.37
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid) (CID 16731000) is 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid) is NCc1ccc2c(c1)CC(c1ccccc1)(C(F)(F)F)N=C2N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SYERAYVVVVBYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-8H,9-10,21H2,(H2,22,23);2*(H,6,7).
What are the key properties of 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid)?
6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.37 g/mol, XLogP of 4.13, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 16731000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).