3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine

C17H15FN6 — CID 71052669

IUPAC3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine
SMILESNC1=NC(CF)(c2ccccc2)Cc2cc(-c3nn[nH]n3)ccc21
InChIInChI=1S/C17H15FN6/c18-10-17(13-4-2-1-3-5-13)9-12-8-11(16-21-23-24-22-16)6-7-14(12)15(19)20-17/h1-8H,9-10H2,(H2,19,20)(H,21,22,23,24)
InChIKeyRIBWVWYLZPTREE-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.99
Rot. Bonds3

About 3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine

3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine (PubChem CID 71052669) has the molecular formula C17H15FN6 and a molecular weight of 322.35 g/mol. Its IUPAC name is 3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine.

Molecular Properties

Compound Name3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine
PubChem CID71052669
Molecular FormulaC17H15FN6
Molecular Weight322.35 g/mol
Exact Mass322.13
IUPAC Name3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine
SMILESNC1=NC(CF)(c2ccccc2)Cc2cc(-c3nn[nH]n3)ccc21
InChIInChI=1S/C17H15FN6/c18-10-17(13-4-2-1-3-5-13)9-12-8-11(16-21-23-24-22-16)6-7-14(12)15(19)20-17/h1-8H,9-10H2,(H2,19,20)(H,21,22,23,24)
InChIKeyRIBWVWYLZPTREE-UHFFFAOYSA-N
XLogP1.99
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine?
The IUPAC name of 3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine (CID 71052669) is 3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine.
What is the SMILES notation for 3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine?
The canonical SMILES for 3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine is NC1=NC(CF)(c2ccccc2)Cc2cc(-c3nn[nH]n3)ccc21.
What is the InChIKey of 3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine?
The InChIKey is RIBWVWYLZPTREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6/c18-10-17(13-4-2-1-3-5-13)9-12-8-11(16-21-23-24-22-16)6-7-14(12)15(19)20-17/h1-8H,9-10H2,(H2,19,20)(H,21,22,23,24).
What are the key properties of 3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine?
3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine has a molecular weight of 322.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-3-phenyl-6-(2H-tetrazol-5-yl)-4H-isoquinolin-1-amine is sourced from PubChem (CID 71052669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).