6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline

C22H18F3NO — CID 18172420

IUPAC6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccccc1)C2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H18F3NO/c1-27-17-7-8-18-14(11-17)9-10-26(16-5-3-2-4-6-16)22(18)15-12-19(23)21(25)20(24)13-15/h2-8,11-13,22H,9-10H2,1H3
InChIKeyWFNLFYBJIRDJBW-UHFFFAOYSA-N
MW369.39 g/mol
LogP5.26
Rot. Bonds3

About 6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline

6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 18172420) has the molecular formula C22H18F3NO and a molecular weight of 369.39 g/mol. Its IUPAC name is 6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID18172420
Molecular FormulaC22H18F3NO
Molecular Weight369.39 g/mol
Exact Mass369.13
IUPAC Name6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(c1ccccc1)C2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H18F3NO/c1-27-17-7-8-18-14(11-17)9-10-26(16-5-3-2-4-6-16)22(18)15-12-19(23)21(25)20(24)13-15/h2-8,11-13,22H,9-10H2,1H3
InChIKeyWFNLFYBJIRDJBW-UHFFFAOYSA-N
XLogP5.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.39
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline (CID 18172420) is 6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(c1ccccc1)C2c1cc(F)c(F)c(F)c1.
What is the InChIKey of 6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is WFNLFYBJIRDJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO/c1-27-17-7-8-18-14(11-17)9-10-26(16-5-3-2-4-6-16)22(18)15-12-19(23)21(25)20(24)13-15/h2-8,11-13,22H,9-10H2,1H3.
What are the key properties of 6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline?
6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 369.39 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 18172420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).