2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal

C12H11BrF3NO — CID 130194488

IUPAC2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal
SMILESO=CC(F)(C(F)F)N1CCc2ccc(Br)cc2C1
InChIInChI=1S/C12H11BrF3NO/c13-10-2-1-8-3-4-17(6-9(8)5-10)12(16,7-18)11(14)15/h1-2,5,7,11H,3-4,6H2
InChIKeyPBJTYKGGZCULOC-UHFFFAOYSA-N
MW322.12 g/mol
LogP2.94
Rot. Bonds3

About 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal

2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal (PubChem CID 130194488) has the molecular formula C12H11BrF3NO and a molecular weight of 322.12 g/mol. Its IUPAC name is 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal.

Molecular Properties

Compound Name2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal
PubChem CID130194488
Molecular FormulaC12H11BrF3NO
Molecular Weight322.12 g/mol
Exact Mass321.00
IUPAC Name2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal
SMILESO=CC(F)(C(F)F)N1CCc2ccc(Br)cc2C1
InChIInChI=1S/C12H11BrF3NO/c13-10-2-1-8-3-4-17(6-9(8)5-10)12(16,7-18)11(14)15/h1-2,5,7,11H,3-4,6H2
InChIKeyPBJTYKGGZCULOC-UHFFFAOYSA-N
XLogP2.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal?
The IUPAC name of 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal (CID 130194488) is 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal.
What is the SMILES notation for 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal?
The canonical SMILES for 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal is O=CC(F)(C(F)F)N1CCc2ccc(Br)cc2C1.
What is the InChIKey of 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal?
The InChIKey is PBJTYKGGZCULOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO/c13-10-2-1-8-3-4-17(6-9(8)5-10)12(16,7-18)11(14)15/h1-2,5,7,11H,3-4,6H2.
What are the key properties of 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal?
2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal has a molecular weight of 322.12 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,3,3-trifluoropropanal is sourced from PubChem (CID 130194488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).