6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde

C10H9BrFNO — CID 83374515

IUPAC6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde
SMILESO=CC1NCCc2cc(Br)cc(F)c21
InChIInChI=1S/C10H9BrFNO/c11-7-3-6-1-2-13-9(5-14)10(6)8(12)4-7/h3-5,9,13H,1-2H2
InChIKeyJGJJYQNTNLQLTR-UHFFFAOYSA-N
MW258.09 g/mol
LogP1.97
Rot. Bonds1

About 6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde

6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde (PubChem CID 83374515) has the molecular formula C10H9BrFNO and a molecular weight of 258.09 g/mol. Its IUPAC name is 6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde
PubChem CID83374515
Molecular FormulaC10H9BrFNO
Molecular Weight258.09 g/mol
Exact Mass256.99
IUPAC Name6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde
SMILESO=CC1NCCc2cc(Br)cc(F)c21
InChIInChI=1S/C10H9BrFNO/c11-7-3-6-1-2-13-9(5-14)10(6)8(12)4-7/h3-5,9,13H,1-2H2
InChIKeyJGJJYQNTNLQLTR-UHFFFAOYSA-N
XLogP1.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde?
The IUPAC name of 6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde (CID 83374515) is 6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde.
What is the SMILES notation for 6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde?
The canonical SMILES for 6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde is O=CC1NCCc2cc(Br)cc(F)c21.
What is the InChIKey of 6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde?
The InChIKey is JGJJYQNTNLQLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO/c11-7-3-6-1-2-13-9(5-14)10(6)8(12)4-7/h3-5,9,13H,1-2H2.
What are the key properties of 6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde?
6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde has a molecular weight of 258.09 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde is sourced from PubChem (CID 83374515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).