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

C12H10F3NO3 — CID 115061677

IUPAC5-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)C1=NCC(Cc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)8-3-1-2-7(4-8)5-9-6-16-10(19-9)11(17)18/h1-4,9H,5-6H2,(H,17,18)
InChIKeyDSENYUBUNCUFFZ-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.13
Rot. Bonds3

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

5-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid (PubChem CID 115061677) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
PubChem CID115061677
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name5-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)C1=NCC(Cc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)8-3-1-2-7(4-8)5-9-6-16-10(19-9)11(17)18/h1-4,9H,5-6H2,(H,17,18)
InChIKeyDSENYUBUNCUFFZ-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
2-[(3-Fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060840
3-[2-[[3-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060853
2-[[2-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060882
2-[(2-Fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060884
2-[[4-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060924
2-[(4-Fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060926
5-[3-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115061650
5-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115061652
5-[2-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115061657
5-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115061659
5-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115061664

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid (CID 115061677) is 5-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid is O=C(O)C1=NCC(Cc2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The InChIKey is DSENYUBUNCUFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-12(14,15)8-3-1-2-7(4-8)5-9-6-16-10(19-9)11(17)18/h1-4,9H,5-6H2,(H,17,18).
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
5-[[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 5-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 115061677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).