3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid

C15H12F6N2O4 — CID 10178967

IUPAC3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid
SMILESNc1onc(CCC(=O)O)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H12F6N2O4/c16-14(17,18)13(26,15(19,20)21)8-3-1-7(2-4-8)11-9(5-6-10(24)25)23-27-12(11)22/h1-4,26H,5-6,22H2,(H,24,25)
InChIKeyCFSHLKQNSVJTKI-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.25
Rot. Bonds5

About 3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid

3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid (PubChem CID 10178967) has the molecular formula C15H12F6N2O4 and a molecular weight of 398.26 g/mol. Its IUPAC name is 3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid
PubChem CID10178967
Molecular FormulaC15H12F6N2O4
Molecular Weight398.26 g/mol
Exact Mass398.07
IUPAC Name3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid
SMILESNc1onc(CCC(=O)O)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H12F6N2O4/c16-14(17,18)13(26,15(19,20)21)8-3-1-7(2-4-8)11-9(5-6-10(24)25)23-27-12(11)22/h1-4,26H,5-6,22H2,(H,24,25)
InChIKeyCFSHLKQNSVJTKI-UHFFFAOYSA-N
XLogP3.25
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid (CID 10178967) is 3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid is Nc1onc(CCC(=O)O)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid?
The InChIKey is CFSHLKQNSVJTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N2O4/c16-14(17,18)13(26,15(19,20)21)8-3-1-7(2-4-8)11-9(5-6-10(24)25)23-27-12(11)22/h1-4,26H,5-6,22H2,(H,24,25).
What are the key properties of 3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid?
3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid has a molecular weight of 398.26 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,2-oxazol-3-yl]propanoic acid is sourced from PubChem (CID 10178967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).