3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde

C11H11F3N2O — CID 164663661

IUPAC3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde
SMILESNc1nc(C(F)(F)F)c2c(c1C=O)CCCC2
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)9-7-4-2-1-3-6(7)8(5-17)10(15)16-9/h5H,1-4H2,(H2,15,16)
InChIKeyLHLBRHOADKQGJJ-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.37
Rot. Bonds1

About 3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde

3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde (PubChem CID 164663661) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde.

Molecular Properties

Compound Name3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde
PubChem CID164663661
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde
SMILESNc1nc(C(F)(F)F)c2c(c1C=O)CCCC2
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)9-7-4-2-1-3-6(7)8(5-17)10(15)16-9/h5H,1-4H2,(H2,15,16)
InChIKeyLHLBRHOADKQGJJ-UHFFFAOYSA-N
XLogP2.37
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-Diamino-4-phenylpyridine-3,5-dicarbaldehyde
CID 29922328
2-Amino-3-carboxamido-4-trifluoromethyl-6-phenylpyridine
CID 14687895
2-Amino-6-phenylpyridine-3-carbaldehyde
CID 12211215
2-Amino-4-(4-fluorophenyl)-5-methyl-6-propan-2-ylpyridine-3-carbaldehyde
CID 59788810
5,7-dimethyl-2-(trifluoromethyl)-3H-1,8-naphthyridin-4-one
CID 67908085
2-Amino-6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 68563982
2-Amino-4-(4-fluorophenyl)-6-propan-2-ylpyridine-3,5-dicarbaldehyde
CID 89245668
2-Amino-6-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 153756283
6-Amino-2-(2,5-difluorophenyl)pyridine-3-carbaldehyde
CID 153756286
6-Amino-2-(4-fluorophenyl)pyridine-3-carbaldehyde
CID 153789688
6-Amino-2-[3-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 154489385
2,5-dimethyl-4-oxo-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidine-6-carbaldehyde
CID 178097924

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde?
The IUPAC name of 3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde (CID 164663661) is 3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde.
What is the SMILES notation for 3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde?
The canonical SMILES for 3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde is Nc1nc(C(F)(F)F)c2c(c1C=O)CCCC2.
What is the InChIKey of 3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde?
The InChIKey is LHLBRHOADKQGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c12-11(13,14)9-7-4-2-1-3-6(7)8(5-17)10(15)16-9/h5H,1-4H2,(H2,15,16).
What are the key properties of 3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde?
3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde has a molecular weight of 244.22 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbaldehyde is sourced from PubChem (CID 164663661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).