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

C13H12F3N3O2 — CID 20998397

IUPAC2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
SMILESCCC(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O
InChIInChI=1S/C13H12F3N3O2/c1-2-8(11(20)21)17-10-7-5-3-4-6-9(7)18-12(19-10)13(14,15)16/h3-6,8H,2H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyADUPJRYNOQTDMU-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.92
Rot. Bonds4

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

2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid (PubChem CID 20998397) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
PubChem CID20998397
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
SMILESCCC(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O
InChIInChI=1S/C13H12F3N3O2/c1-2-8(11(20)21)17-10-7-5-3-4-6-9(7)18-12(19-10)13(14,15)16/h3-6,8H,2H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyADUPJRYNOQTDMU-UHFFFAOYSA-N
XLogP2.92
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
The IUPAC name of 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid (CID 20998397) is 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid is CCC(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
The InChIKey is ADUPJRYNOQTDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-2-8(11(20)21)17-10-7-5-3-4-6-9(7)18-12(19-10)13(14,15)16/h3-6,8H,2H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid is sourced from PubChem (CID 20998397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).