1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid

C13H12F3NO2 — CID 176917567

IUPAC1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid
SMILESCCC1=NCCc2c(C(=O)O)cc(C(F)(F)F)cc21
InChIInChI=1S/C13H12F3NO2/c1-2-11-9-5-7(13(14,15)16)6-10(12(18)19)8(9)3-4-17-11/h5-6H,2-4H2,1H3,(H,18,19)
InChIKeyVRUXUVKDOQJONB-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.16
Rot. Bonds2

About 1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid

1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid (PubChem CID 176917567) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid
PubChem CID176917567
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid
SMILESCCC1=NCCc2c(C(=O)O)cc(C(F)(F)F)cc21
InChIInChI=1S/C13H12F3NO2/c1-2-11-9-5-7(13(14,15)16)6-10(12(18)19)8(9)3-4-17-11/h5-6H,2-4H2,1H3,(H,18,19)
InChIKeyVRUXUVKDOQJONB-UHFFFAOYSA-N
XLogP3.16
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid?
The IUPAC name of 1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid (CID 176917567) is 1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid?
The canonical SMILES for 1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid is CCC1=NCCc2c(C(=O)O)cc(C(F)(F)F)cc21.
What is the InChIKey of 1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid?
The InChIKey is VRUXUVKDOQJONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-2-11-9-5-7(13(14,15)16)6-10(12(18)19)8(9)3-4-17-11/h5-6H,2-4H2,1H3,(H,18,19).
What are the key properties of 1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid?
1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid has a molecular weight of 271.24 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline-5-carboxylic acid is sourced from PubChem (CID 176917567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).