7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde

C12H9BrF3NO2 — CID 172557465

IUPAC7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
SMILESO=Cc1cc2c(cc1Br)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C12H9BrF3NO2/c13-10-4-8-5-17(11(19)12(14,15)16)2-1-7(8)3-9(10)6-18/h3-4,6H,1-2,5H2
InChIKeyYRGNSVRDNWWJCJ-UHFFFAOYSA-N
MW336.11 g/mol
LogP2.71
Rot. Bonds1

About 7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde

7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde (PubChem CID 172557465) has the molecular formula C12H9BrF3NO2 and a molecular weight of 336.11 g/mol. Its IUPAC name is 7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde.

Molecular Properties

Compound Name7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
PubChem CID172557465
Molecular FormulaC12H9BrF3NO2
Molecular Weight336.11 g/mol
Exact Mass334.98
IUPAC Name7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
SMILESO=Cc1cc2c(cc1Br)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C12H9BrF3NO2/c13-10-4-8-5-17(11(19)12(14,15)16)2-1-7(8)3-9(10)6-18/h3-4,6H,1-2,5H2
InChIKeyYRGNSVRDNWWJCJ-UHFFFAOYSA-N
XLogP2.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 52.71
H-Bond Donors ≤ 50
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 7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The IUPAC name of 7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde (CID 172557465) is 7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde.
What is the SMILES notation for 7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The canonical SMILES for 7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde is O=Cc1cc2c(cc1Br)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The InChIKey is YRGNSVRDNWWJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2/c13-10-4-8-5-17(11(19)12(14,15)16)2-1-7(8)3-9(10)6-18/h3-4,6H,1-2,5H2.
What are the key properties of 7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde has a molecular weight of 336.11 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde is sourced from PubChem (CID 172557465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).