4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid

C11H8F3NO3 — CID 115062168

IUPAC4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)C1=NC(c2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-6(4-7)8-5-18-9(15-8)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyANBDGXJCNXFILI-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.26
Rot. Bonds2

About 4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid

4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid (PubChem CID 115062168) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
PubChem CID115062168
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)C1=NC(c2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-6(4-7)8-5-18-9(15-8)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyANBDGXJCNXFILI-UHFFFAOYSA-N
XLogP2.26
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,3,3-trifluoro-2-[(1S)-2-hydroxy-1-phenylethyl]iminopropanoate
CID 168173998
2-[2-Amino-2-(2,5-difluorophenyl)ethoxy]acetic acid
CID 61327601
2-[2-Amino-2-(2,4,6-trifluorophenyl)ethoxy]acetic acid
CID 61328381
2-[2-Amino-2-(4-fluorophenyl)ethoxy]acetic acid
CID 61328963
2-[2-Amino-2-(2,4-difluorophenyl)ethoxy]acetic acid
CID 61329155
2-[2-Amino-2-(3,4-difluorophenyl)ethoxy]acetic acid
CID 61329352
2-[2-Amino-2-(4-fluoro-3,5-dimethylphenyl)ethoxy]acetic acid
CID 65297216
Methyl 2-[2-amino-2-(2,4-difluoro-5-methylphenyl)ethoxy]acetate
CID 79731966
2-[2-Amino-2-(2,4-difluoro-5-methylphenyl)ethoxy]acetic acid
CID 79733181
2-[2-Amino-2-(4-fluoro-3-methylphenyl)ethoxy]acetic acid
CID 79736115
2-[2-Amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid
CID 103303047
2-[[3-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060837

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid (CID 115062168) is 4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid is O=C(O)C1=NC(c2cccc(C(F)(F)F)c2)CO1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The InChIKey is ANBDGXJCNXFILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-6(4-7)8-5-18-9(15-8)10(16)17/h1-4,8H,5H2,(H,16,17).
What are the key properties of 4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid has a molecular weight of 259.18 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 115062168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).