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

C12H10F3NO3 — CID 115061137

IUPAC2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1COC(Cc2cccc(C(F)(F)F)c2)=N1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)8-3-1-2-7(4-8)5-10-16-9(6-19-10)11(17)18/h1-4,9H,5-6H2,(H,17,18)
InChIKeyVELWTPPCGCYRDO-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.13
Rot. Bonds3

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

2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 115061137) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID115061137
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1COC(Cc2cccc(C(F)(F)F)c2)=N1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)8-3-1-2-7(4-8)5-10-16-9(6-19-10)11(17)18/h1-4,9H,5-6H2,(H,17,18)
InChIKeyVELWTPPCGCYRDO-UHFFFAOYSA-N
XLogP2.13
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-5-oxo-4H-oxazole-4-carbaldehyde
CID 408673
(4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 53377463
Methyl 2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 57506566
Methyl 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 85295708
Methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 163477880
4-Methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole
CID 178067307
methyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11499619
methyl (4R)-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10869451
2-[2-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 76028092
2-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 82369339
2-[4-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
CID 84688131
2-[4-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
CID 84688132

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 115061137) is 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is O=C(O)C1COC(Cc2cccc(C(F)(F)F)c2)=N1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is VELWTPPCGCYRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-12(14,15)8-3-1-2-7(4-8)5-10-16-9(6-19-10)11(17)18/h1-4,9H,5-6H2,(H,17,18).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid has a molecular weight of 273.21 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 115061137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).