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

C13H12F3NO3 — CID 115060731

IUPAC3-[2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCC1CN=C(c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)10-4-2-1-3-9(10)12-17-7-8(20-12)5-6-11(18)19/h1-4,8H,5-7H2,(H,18,19)
InChIKeyCNPJHPZVZIUGKT-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.72
Rot. Bonds4

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

3-[2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid (PubChem CID 115060731) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 3-[2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
PubChem CID115060731
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name3-[2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCC1CN=C(c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)10-4-2-1-3-9(10)12-17-7-8(20-12)5-6-11(18)19/h1-4,8H,5-7H2,(H,18,19)
InChIKeyCNPJHPZVZIUGKT-UHFFFAOYSA-N
XLogP2.72
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 53377463
2-[2-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 76028092
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
2-[2-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid
CID 85814896
2-Methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 115059916
2-[2-[3-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 115060686
2-[2-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 115060689
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
2-[2-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060723

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid (CID 115060731) is 3-[2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid is O=C(O)CCC1CN=C(c2ccccc2C(F)(F)F)O1.
What is the InChIKey of 3-[2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is CNPJHPZVZIUGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c14-13(15,16)10-4-2-1-3-9(10)12-17-7-8(20-12)5-6-11(18)19/h1-4,8H,5-7H2,(H,18,19).
What are the key properties of 3-[2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
3-[2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 287.24 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 115060731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).