2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline

C24H18F3N — CID 102418039

IUPAC2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1ccc(C#CC2c3ccccc3CCN2c2ccccc2)cc1
InChIInChI=1S/C24H18F3N/c25-24(26,27)20-13-10-18(11-14-20)12-15-23-22-9-5-4-6-19(22)16-17-28(23)21-7-2-1-3-8-21/h1-11,13-14,23H,16-17H2
InChIKeyNTHNMSQAUWGLHU-UHFFFAOYSA-N
MW377.41 g/mol
LogP5.86
Rot. Bonds1

About 2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline

2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 102418039) has the molecular formula C24H18F3N and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline
PubChem CID102418039
Molecular FormulaC24H18F3N
Molecular Weight377.41 g/mol
Exact Mass377.14
IUPAC Name2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1ccc(C#CC2c3ccccc3CCN2c2ccccc2)cc1
InChIInChI=1S/C24H18F3N/c25-24(26,27)20-13-10-18(11-14-20)12-15-23-22-9-5-4-6-19(22)16-17-28(23)21-7-2-1-3-8-21/h1-11,13-14,23H,16-17H2
InChIKeyNTHNMSQAUWGLHU-UHFFFAOYSA-N
XLogP5.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline (CID 102418039) is 2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline is FC(F)(F)c1ccc(C#CC2c3ccccc3CCN2c2ccccc2)cc1.
What is the InChIKey of 2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is NTHNMSQAUWGLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N/c25-24(26,27)20-13-10-18(11-14-20)12-15-23-22-9-5-4-6-19(22)16-17-28(23)21-7-2-1-3-8-21/h1-11,13-14,23H,16-17H2.
What are the key properties of 2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline?
2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 377.41 g/mol, XLogP of 5.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 102418039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).