6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine

C18H16F3N3O — CID 156575828

IUPAC6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine
SMILESCN(C)c1ccc2c(Nc3ccc(OC(F)(F)F)cc3)nccc2c1
InChIInChI=1S/C18H16F3N3O/c1-24(2)14-5-8-16-12(11-14)9-10-22-17(16)23-13-3-6-15(7-4-13)25-18(19,20)21/h3-11H,1-2H3,(H,22,23)
InChIKeyPLBNDDSJBMGJIP-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.94
Rot. Bonds4

About 6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine

6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine (PubChem CID 156575828) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine.

Molecular Properties

Compound Name6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine
PubChem CID156575828
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine
SMILESCN(C)c1ccc2c(Nc3ccc(OC(F)(F)F)cc3)nccc2c1
InChIInChI=1S/C18H16F3N3O/c1-24(2)14-5-8-16-12(11-14)9-10-22-17(16)23-13-3-6-15(7-4-13)25-18(19,20)21/h3-11H,1-2H3,(H,22,23)
InChIKeyPLBNDDSJBMGJIP-UHFFFAOYSA-N
XLogP4.94
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine?
The IUPAC name of 6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine (CID 156575828) is 6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine.
What is the SMILES notation for 6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine?
The canonical SMILES for 6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine is CN(C)c1ccc2c(Nc3ccc(OC(F)(F)F)cc3)nccc2c1.
What is the InChIKey of 6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine?
The InChIKey is PLBNDDSJBMGJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-24(2)14-5-8-16-12(11-14)9-10-22-17(16)23-13-3-6-15(7-4-13)25-18(19,20)21/h3-11H,1-2H3,(H,22,23).
What are the key properties of 6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine?
6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine has a molecular weight of 347.34 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N-dimethyl-1-N-[4-(trifluoromethoxy)phenyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 156575828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).