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

C11H8F3NO3 — CID 115060685

IUPAC2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)C1CN=C(c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-6(4-7)9-15-5-8(18-9)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyDEEORAQGEGFBPZ-UHFFFAOYSA-N
MW259.18 g/mol
LogP1.94
Rot. Bonds2

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

2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid (PubChem CID 115060685) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
PubChem CID115060685
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)C1CN=C(c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-6(4-7)9-15-5-8(18-9)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyDEEORAQGEGFBPZ-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Phenyl-4,5-dihydro-oxazole-4,5-dicarboxylic acid
CID 10354033
4-Hydroxy-2-phenyl-4-trifluoromethyl-4,5-dihydro-oxazole-5-carboxylic acid ethyl ester
CID 67536582
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
(5-oxo-2-phenyl-4H-1,3-oxazol-4-yl) 2,2,2-trifluoroacetate
CID 172835630
(2-Phenyl-4,5-dihydro-1,3-oxazol-5-yl)methyl acetate
CID 24976673
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
5-[4-(Trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
CID 102408872
2-[2-[3-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
CID 115060686
3-[2-[3-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060694

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid (CID 115060685) is 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid is O=C(O)C1CN=C(c2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid?
The InChIKey is DEEORAQGEGFBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-6(4-7)9-15-5-8(18-9)10(16)17/h1-4,8H,5H2,(H,16,17).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid?
2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid has a molecular weight of 259.18 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 115060685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).