2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde

C12H12F3NO — CID 123665806

IUPAC2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
SMILESCN1CCc2cc(C=O)cc(C(F)(F)F)c2C1
InChIInChI=1S/C12H12F3NO/c1-16-3-2-9-4-8(7-17)5-11(10(9)6-16)12(13,14)15/h4-5,7H,2-3,6H2,1H3
InChIKeyYAVAWXZRYBRFGX-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.51
Rot. Bonds1

About 2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde

2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde (PubChem CID 123665806) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde.

Molecular Properties

Compound Name2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
PubChem CID123665806
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
SMILESCN1CCc2cc(C=O)cc(C(F)(F)F)c2C1
InChIInChI=1S/C12H12F3NO/c1-16-3-2-9-4-8(7-17)5-11(10(9)6-16)12(13,14)15/h4-5,7H,2-3,6H2,1H3
InChIKeyYAVAWXZRYBRFGX-UHFFFAOYSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethanone, 2,2,2-trifluoro-1-(1,2,3,4-tetrahydro-7-isoquinolinyl)-
CID 10587794
7-(Trifluoromethyl)-3,4-dihydroisoquinolin-1(2H)-one
CID 66801593
Tert-butyl 6-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 18680129
Tert-butyl 7-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 21250549
1-Oxo-1,2,3,4-tetrahydroisoquinoline-6-carbaldehyde
CID 58615246
2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 166636362
6-(Trifluoromethyl)-3,4-dihydroisoquinolin-1(2H)-one
CID 66801702
1-(3,4-Dimethylbenzoyl)piperidine
CID 669700
tert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170916185
[7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 12629572
2-Methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
CID 15395376
4-(cyclohexylmethyl)-2,4-dimethyl-6-(trifluoromethyl)-3H-isoquinolin-1-one
CID 132596148

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The IUPAC name of 2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde (CID 123665806) is 2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde.
What is the SMILES notation for 2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The canonical SMILES for 2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde is CN1CCc2cc(C=O)cc(C(F)(F)F)c2C1.
What is the InChIKey of 2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The InChIKey is YAVAWXZRYBRFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-16-3-2-9-4-8(7-17)5-11(10(9)6-16)12(13,14)15/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde has a molecular weight of 243.23 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde is sourced from PubChem (CID 123665806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).