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

C11H8F3NO3 — CID 115061650

IUPAC5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)C1=NCC(c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-6(4-7)8-5-15-9(18-8)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyHCVAJBSSSRSNDB-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.26
Rot. Bonds2

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

5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid (PubChem CID 115061650) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
PubChem CID115061650
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)C1=NCC(c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-6(4-7)8-5-15-9(18-8)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyHCVAJBSSSRSNDB-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

4-Ethoxy-2-phenyl-2-(trifluoromethyl)-1,3-oxazol-5-one
CID 14363747
2-Phenyl-4-[(propan-2-yl)oxy]-2-(trifluoromethyl)-1,3-oxazol-5(2H)-one
CID 14363748
ethyl 5-(4-fluorophenyl)-5-phenyl-4H-1,3-oxazole-2-carboxylate
CID 89781071
2-[5-[2-[[3-(Trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid
CID 156779130
2-[4-[2-[[3-(Trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid
CID 156779133
(2-Isocyanato-1-phenylethyl) 2,2,2-trifluoroacetate
CID 15578243
2-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 84780404
2-(4-Fluorophenyl)-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 84780405
2-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 84780406
2-[3-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060685
2-[2-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060723
2-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060759

Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid (CID 115061650) is 5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid is O=C(O)C1=NCC(c2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of 5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The InChIKey is HCVAJBSSSRSNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-6(4-7)8-5-15-9(18-8)10(16)17/h1-4,8H,5H2,(H,16,17).
What are the key properties of 5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
5-[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 5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 115061650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).