6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine

C17H16F3N3 — CID 68777316

IUPAC6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine
SMILESCc1ccc2c(c1N)C=CN(c1cccc(C(F)(F)F)c1)C2N
InChIInChI=1S/C17H16F3N3/c1-10-5-6-14-13(15(10)21)7-8-23(16(14)22)12-4-2-3-11(9-12)17(18,19)20/h2-9,16H,21-22H2,1H3
InChIKeyWEIFHIYMMANWSE-UHFFFAOYSA-N
MW319.33 g/mol
LogP4.04
Rot. Bonds1

About 6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine

6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine (PubChem CID 68777316) has the molecular formula C17H16F3N3 and a molecular weight of 319.33 g/mol. Its IUPAC name is 6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine.

Molecular Properties

Compound Name6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine
PubChem CID68777316
Molecular FormulaC17H16F3N3
Molecular Weight319.33 g/mol
Exact Mass319.13
IUPAC Name6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine
SMILESCc1ccc2c(c1N)C=CN(c1cccc(C(F)(F)F)c1)C2N
InChIInChI=1S/C17H16F3N3/c1-10-5-6-14-13(15(10)21)7-8-23(16(14)22)12-4-2-3-11(9-12)17(18,19)20/h2-9,16H,21-22H2,1H3
InChIKeyWEIFHIYMMANWSE-UHFFFAOYSA-N
XLogP4.04
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine?
The IUPAC name of 6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine (CID 68777316) is 6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine.
What is the SMILES notation for 6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine?
The canonical SMILES for 6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine is Cc1ccc2c(c1N)C=CN(c1cccc(C(F)(F)F)c1)C2N.
What is the InChIKey of 6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine?
The InChIKey is WEIFHIYMMANWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3/c1-10-5-6-14-13(15(10)21)7-8-23(16(14)22)12-4-2-3-11(9-12)17(18,19)20/h2-9,16H,21-22H2,1H3.
What are the key properties of 6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine?
6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine has a molecular weight of 319.33 g/mol, XLogP of 4.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-(trifluoromethyl)phenyl]-1H-isoquinoline-1,5-diamine is sourced from PubChem (CID 68777316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).