1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline

C16H12F3NO — CID 152694944

IUPAC1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline
SMILESFC(F)(F)Oc1ccccc1C1NC=Cc2ccccc21
InChIInChI=1S/C16H12F3NO/c17-16(18,19)21-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-20-15/h1-10,15,20H
InChIKeyZQIQBHVLESTDSW-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.25
Rot. Bonds2

About 1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline

1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline (PubChem CID 152694944) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline.

Molecular Properties

Compound Name1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline
PubChem CID152694944
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC Name1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline
SMILESFC(F)(F)Oc1ccccc1C1NC=Cc2ccccc21
InChIInChI=1S/C16H12F3NO/c17-16(18,19)21-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-20-15/h1-10,15,20H
InChIKeyZQIQBHVLESTDSW-UHFFFAOYSA-N
XLogP4.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline?
The IUPAC name of 1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline (CID 152694944) is 1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline.
What is the SMILES notation for 1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline?
The canonical SMILES for 1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline is FC(F)(F)Oc1ccccc1C1NC=Cc2ccccc21.
What is the InChIKey of 1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline?
The InChIKey is ZQIQBHVLESTDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO/c17-16(18,19)21-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-20-15/h1-10,15,20H.
What are the key properties of 1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline?
1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline has a molecular weight of 291.27 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline is sourced from PubChem (CID 152694944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).