6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde

C11H11F2NO2 — CID 83372564

IUPAC6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde
SMILESO=CC1NCCc2cc(OC(F)F)ccc21
InChIInChI=1S/C11H11F2NO2/c12-11(13)16-8-1-2-9-7(5-8)3-4-14-10(9)6-15/h1-2,5-6,10-11,14H,3-4H2
InChIKeyLOBIKOHWNYFORE-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.67
Rot. Bonds3

About 6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde

6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde (PubChem CID 83372564) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde
PubChem CID83372564
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde
SMILESO=CC1NCCc2cc(OC(F)F)ccc21
InChIInChI=1S/C11H11F2NO2/c12-11(13)16-8-1-2-9-7(5-8)3-4-14-10(9)6-15/h1-2,5-6,10-11,14H,3-4H2
InChIKeyLOBIKOHWNYFORE-UHFFFAOYSA-N
XLogP1.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde?
The IUPAC name of 6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde (CID 83372564) is 6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde.
What is the SMILES notation for 6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde?
The canonical SMILES for 6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde is O=CC1NCCc2cc(OC(F)F)ccc21.
What is the InChIKey of 6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde?
The InChIKey is LOBIKOHWNYFORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c12-11(13)16-8-1-2-9-7(5-8)3-4-14-10(9)6-15/h1-2,5-6,10-11,14H,3-4H2.
What are the key properties of 6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde?
6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde has a molecular weight of 227.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde is sourced from PubChem (CID 83372564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).