3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid

C14H14F3NO3 — CID 115060938

IUPAC3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCC1CN=C(Cc2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)10-3-1-9(2-4-10)7-12-18-8-11(21-12)5-6-13(19)20/h1-4,11H,5-8H2,(H,19,20)
InChIKeyBIWHJKMLZQNPLK-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.91
Rot. Bonds5

About 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid

3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid (PubChem CID 115060938) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
PubChem CID115060938
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCC1CN=C(Cc2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)10-3-1-9(2-4-10)7-12-18-8-11(21-12)5-6-13(19)20/h1-4,11H,5-8H2,(H,19,20)
InChIKeyBIWHJKMLZQNPLK-UHFFFAOYSA-N
XLogP2.91
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-[4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propanoate
CID 162604888
3-[5-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
CID 84699921
3-[5-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
CID 84699922
3-[5-(4-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
CID 84699923
3-[4-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
CID 84699924
3-[4-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
CID 84699925
3-[4-(4-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
CID 84699926
3-[2-[3-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060694
3-[2-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060697
3-[2-[2-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060731
3-[2-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060733
3-[2-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060767

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid (CID 115060938) is 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid is O=C(O)CCC1CN=C(Cc2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is BIWHJKMLZQNPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c15-14(16,17)10-3-1-9(2-4-10)7-12-18-8-11(21-12)5-6-13(19)20/h1-4,11H,5-8H2,(H,19,20).
What are the key properties of 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 301.26 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 115060938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).