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

C12H10F3NO3 — CID 115061182

IUPAC2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1COC(Cc2ccccc2C(F)(F)F)=N1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)8-4-2-1-3-7(8)5-10-16-9(6-19-10)11(17)18/h1-4,9H,5-6H2,(H,17,18)
InChIKeyJKFWZOMQBNPBIP-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.13
Rot. Bonds3

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

2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 115061182) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID115061182
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1COC(Cc2ccccc2C(F)(F)F)=N1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)8-4-2-1-3-7(8)5-10-16-9(6-19-10)11(17)18/h1-4,9H,5-6H2,(H,17,18)
InChIKeyJKFWZOMQBNPBIP-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
methyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 53377456
(4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 53377463
2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 53993704
Methyl 2-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 57506566
Ethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate
CID 150577597
Methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 163477880
2-[2-[2-Fluoro-6-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde
CID 173056877
methyl (4S)-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11499619
2-(2-Hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5(4H)-one
CID 71427696
Rac-2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5(4h)-one
CID 139059824
2-[2-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 76028092

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 115061182) is 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is O=C(O)C1COC(Cc2ccccc2C(F)(F)F)=N1.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is JKFWZOMQBNPBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-12(14,15)8-4-2-1-3-7(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-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
2-[[2-(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-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 115061182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).