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

C11H8F3NO3 — CID 115062176

IUPAC4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)C1=NC(c2ccccc2C(F)(F)F)CO1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-4-2-1-3-6(7)8-5-18-9(15-8)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyLAVRYKKBCCHJHQ-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.26
Rot. Bonds2

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

4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid (PubChem CID 115062176) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
PubChem CID115062176
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)C1=NC(c2ccccc2C(F)(F)F)CO1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-4-2-1-3-6(7)8-5-18-9(15-8)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyLAVRYKKBCCHJHQ-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

ethyl 3,3,3-trifluoro-2-[(1S)-2-hydroxy-1-phenylethyl]iminopropanoate
CID 168173998
ethyl 3,3,3-trifluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminopropanoate
CID 49840963
2-[2-Amino-2-(2,5-difluorophenyl)ethoxy]acetic acid
CID 61327601
2-[2-Amino-2-(2,4,6-trifluorophenyl)ethoxy]acetic acid
CID 61328381
2-[2-Amino-2-(4-fluorophenyl)ethoxy]acetic acid
CID 61328963
2-[2-Amino-2-(2,4-difluorophenyl)ethoxy]acetic acid
CID 61329155
2-[2-Amino-2-(3,4-difluorophenyl)ethoxy]acetic acid
CID 61329352
2-[2-Amino-2-(2,4,5-trifluorophenyl)ethoxy]acetic acid
CID 103303047
2-[[2-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060882
5-[2-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
CID 115061657
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid (CID 115062176) is 4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid is O=C(O)C1=NC(c2ccccc2C(F)(F)F)CO1.
What is the InChIKey of 4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The InChIKey is LAVRYKKBCCHJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)7-4-2-1-3-6(7)8-5-18-9(15-8)10(16)17/h1-4,8H,5H2,(H,16,17).
What are the key properties of 4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
4-[2-(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 4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 115062176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).