2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid

C12H13F3N2O2 — CID 18959597

IUPAC2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
SMILESNc1cc(CC(=O)O)cc2c1NC(C(F)(F)F)CC2
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)9-2-1-7-3-6(5-10(18)19)4-8(16)11(7)17-9/h3-4,9,17H,1-2,5,16H2,(H,18,19)
InChIKeyCLYCSSSQAUJRIE-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.18
Rot. Bonds2

About 2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid

2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid (PubChem CID 18959597) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
PubChem CID18959597
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
SMILESNc1cc(CC(=O)O)cc2c1NC(C(F)(F)F)CC2
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)9-2-1-7-3-6(5-10(18)19)4-8(16)11(7)17-9/h3-4,9,17H,1-2,5,16H2,(H,18,19)
InChIKeyCLYCSSSQAUJRIE-UHFFFAOYSA-N
XLogP2.18
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic 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 2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
The IUPAC name of 2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid (CID 18959597) is 2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
The canonical SMILES for 2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid is Nc1cc(CC(=O)O)cc2c1NC(C(F)(F)F)CC2.
What is the InChIKey of 2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
The InChIKey is CLYCSSSQAUJRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)9-2-1-7-3-6(5-10(18)19)4-8(16)11(7)17-9/h3-4,9,17H,1-2,5,16H2,(H,18,19).
What are the key properties of 2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid has a molecular weight of 274.24 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-amino-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid is sourced from PubChem (CID 18959597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).