2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid

C13H11F3N2O3 — CID 45111223

IUPAC2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(Nc2nc(C(F)(F)F)co2)cc1
InChIInChI=1S/C13H11F3N2O3/c1-7(11(19)20)8-2-4-9(5-3-8)17-12-18-10(6-21-12)13(14,15)16/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyLPPNMWHZIUTUIZ-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.63
Rot. Bonds4

About 2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid

2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid (PubChem CID 45111223) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid
PubChem CID45111223
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(Nc2nc(C(F)(F)F)co2)cc1
InChIInChI=1S/C13H11F3N2O3/c1-7(11(19)20)8-2-4-9(5-3-8)17-12-18-10(6-21-12)13(14,15)16/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyLPPNMWHZIUTUIZ-UHFFFAOYSA-N
XLogP3.63
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid (CID 45111223) is 2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid is CC(C(=O)O)c1ccc(Nc2nc(C(F)(F)F)co2)cc1.
What is the InChIKey of 2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid?
The InChIKey is LPPNMWHZIUTUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-7(11(19)20)8-2-4-9(5-3-8)17-12-18-10(6-21-12)13(14,15)16/h2-7H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid?
2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid has a molecular weight of 300.24 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 45111223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).