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

C12H10F3NO3 — CID 115062196

IUPAC4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)C1=NC(Cc2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)8-3-1-2-7(4-8)5-9-6-19-10(16-9)11(17)18/h1-4,9H,5-6H2,(H,17,18)
InChIKeyNNHRCNKTXGBSNR-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.13
Rot. Bonds3

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

4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid (PubChem CID 115062196) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
PubChem CID115062196
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)C1=NC(Cc2cccc(C(F)(F)F)c2)CO1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)8-3-1-2-7(4-8)5-9-6-19-10(16-9)11(17)18/h1-4,9H,5-6H2,(H,17,18)
InChIKeyNNHRCNKTXGBSNR-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-[[3-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060837
5-[3-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115061650
5-[[3-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115061677
5-[(3-Fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115061680
5-[[2-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115061685
2-Oxazolecarboxylic acid, 5-[(2-fluorophenyl)methyl]-4,5-dihydro-
CID 115061687
5-[[4-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115061692
5-[(4-Fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115061694
4-[3-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115062168
4-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115062171
4-[2-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115062176
4-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115062178

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid (CID 115062196) is 4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid is O=C(O)C1=NC(Cc2cccc(C(F)(F)F)c2)CO1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The InChIKey is NNHRCNKTXGBSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-12(14,15)8-3-1-2-7(4-8)5-9-6-19-10(16-9)11(17)18/h1-4,9H,5-6H2,(H,17,18).
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-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 4-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 115062196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).