3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid

C12H10F3N3O2 — CID 735205

IUPAC3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)11-17-8-4-2-1-3-7(8)10(18-11)16-6-5-9(19)20/h1-4H,5-6H2,(H,19,20)(H,16,17,18)
InChIKeyKOTGFASVBWSAIT-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.54
Rot. Bonds4

About 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid

3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid (PubChem CID 735205) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid
PubChem CID735205
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)11-17-8-4-2-1-3-7(8)10(18-11)16-6-5-9(19)20/h1-4H,5-6H2,(H,19,20)(H,16,17,18)
InChIKeyKOTGFASVBWSAIT-UHFFFAOYSA-N
XLogP2.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic 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 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid (CID 735205) is 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid is O=C(O)CCNc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid?
The InChIKey is KOTGFASVBWSAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-12(14,15)11-17-8-4-2-1-3-7(8)10(18-11)16-6-5-9(19)20/h1-4H,5-6H2,(H,19,20)(H,16,17,18).
What are the key properties of 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid?
3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid has a molecular weight of 285.23 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid is sourced from PubChem (CID 735205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).