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

C11H8F3NO3 — CID 82369339

IUPAC2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyPFPIDSIIXPZFAA-UHFFFAOYSA-N
MW259.18 g/mol
LogP1.94
Rot. Bonds2

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

2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 82369339) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID82369339
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyPFPIDSIIXPZFAA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methyl-2-phenyl-2-oxazoline-5-one
CID 495826
Methyl (4S,5S)-dihydro-5-methyl-2-phenyl-4-oxazolecarboxylate
CID 719711
Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
CID 11074512
benzyl (4S)-2-phenyl-4,5-dihydrooxazole-4-carboxylate
CID 46201142
Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 3609401
2-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 2725909
N-hydroxy-2-(4-(trifluoromethyl)phenyl)-4,5-dihydrooxazole-4-carboxamide
CID 44336388
benzyl (4S)-2-(3-fluorophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201210
(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylic Acid
CID 11218129
2-Phenyl-4,5-dihydro-oxazole-4-carboxylic acid
CID 22220877
(4S,5S)-5-methyl-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid
CID 46889284
((4S,5S)-2-p-Tolyl-5-vinyl-4,5-dihydro-oxazol-4-yl)-methanol
CID 44394879

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 82369339) is 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is O=C(O)C1COC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is PFPIDSIIXPZFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-4,8H,5H2,(H,16,17).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-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-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 82369339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).