1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline

C17H14F3N — CID 102037146

IUPAC1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
SMILESCC1=NC(c2ccc(C(F)(F)F)cc2)Cc2ccccc21
InChIInChI=1S/C17H14F3N/c1-11-15-5-3-2-4-13(15)10-16(21-11)12-6-8-14(9-7-12)17(18,19)20/h2-9,16H,10H2,1H3
InChIKeyQODQEDBUMLFHHV-UHFFFAOYSA-N
MW289.30 g/mol
LogP4.81
Rot. Bonds1

About 1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline

1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline (PubChem CID 102037146) has the molecular formula C17H14F3N and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
PubChem CID102037146
Molecular FormulaC17H14F3N
Molecular Weight289.30 g/mol
Exact Mass289.11
IUPAC Name1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
SMILESCC1=NC(c2ccc(C(F)(F)F)cc2)Cc2ccccc21
InChIInChI=1S/C17H14F3N/c1-11-15-5-3-2-4-13(15)10-16(21-11)12-6-8-14(9-7-12)17(18,19)20/h2-9,16H,10H2,1H3
InChIKeyQODQEDBUMLFHHV-UHFFFAOYSA-N
XLogP4.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline?
The IUPAC name of 1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline (CID 102037146) is 1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline?
The canonical SMILES for 1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline is CC1=NC(c2ccc(C(F)(F)F)cc2)Cc2ccccc21.
What is the InChIKey of 1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline?
The InChIKey is QODQEDBUMLFHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N/c1-11-15-5-3-2-4-13(15)10-16(21-11)12-6-8-14(9-7-12)17(18,19)20/h2-9,16H,10H2,1H3.
What are the key properties of 1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline?
1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline has a molecular weight of 289.30 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 102037146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).