4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline

C24H28F3NO — CID 162731151

IUPAC4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline
SMILESCC1(C)CN(CC2CCOCC2)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C24H28F3NO/c1-23(2)16-28(14-17-9-11-29-12-10-17)15-20-13-19(5-8-22(20)23)18-3-6-21(7-4-18)24(25,26)27/h3-8,13,17H,9-12,14-16H2,1-2H3
InChIKeyXKVCXSURXRVOQJ-UHFFFAOYSA-N
MW403.49 g/mol
LogP5.89
Rot. Bonds3

About 4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline

4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline (PubChem CID 162731151) has the molecular formula C24H28F3NO and a molecular weight of 403.49 g/mol. Its IUPAC name is 4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline.

Molecular Properties

Compound Name4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline
PubChem CID162731151
Molecular FormulaC24H28F3NO
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline
SMILESCC1(C)CN(CC2CCOCC2)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C24H28F3NO/c1-23(2)16-28(14-17-9-11-29-12-10-17)15-20-13-19(5-8-22(20)23)18-3-6-21(7-4-18)24(25,26)27/h3-8,13,17H,9-12,14-16H2,1-2H3
InChIKeyXKVCXSURXRVOQJ-UHFFFAOYSA-N
XLogP5.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline?
The IUPAC name of 4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline (CID 162731151) is 4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline.
What is the SMILES notation for 4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline?
The canonical SMILES for 4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline is CC1(C)CN(CC2CCOCC2)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline?
The InChIKey is XKVCXSURXRVOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO/c1-23(2)16-28(14-17-9-11-29-12-10-17)15-20-13-19(5-8-22(20)23)18-3-6-21(7-4-18)24(25,26)27/h3-8,13,17H,9-12,14-16H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline?
4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline has a molecular weight of 403.49 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(oxan-4-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline is sourced from PubChem (CID 162731151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).