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

C12H10F3NO3 — CID 115059916

IUPAC2-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESCC1=NC(C(=O)O)C(c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C12H10F3NO3/c1-6-16-9(11(17)18)10(19-6)7-4-2-3-5-8(7)12(13,14)15/h2-5,9-10H,1H3,(H,17,18)
InChIKeyMOBVYKGMLFODEW-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.65
Rot. Bonds2

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

2-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 115059916) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID115059916
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name2-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESCC1=NC(C(=O)O)C(c2ccccc2C(F)(F)F)O1
InChIInChI=1S/C12H10F3NO3/c1-6-16-9(11(17)18)10(19-6)7-4-2-3-5-8(7)12(13,14)15/h2-5,9-10H,1H3,(H,17,18)
InChIKeyMOBVYKGMLFODEW-UHFFFAOYSA-N
XLogP2.65
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (4R,5S)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 52921124
methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 122375841
methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate
CID 134966815
trans-4-Methoxycarbonyl-5-phenyl-2-oxazoline
CID 11195076
4-Methoxycarbonyl-5-phenyl-2-oxazoline
CID 11615392
methyl (4S,5R)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11805844
methyl (4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 53377456
(4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 53377463
benzyl (2S)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 20737815
(4S,5R)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 57955430
(4S,5R)-5-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 57955431
2-Amino-3-methoxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 67089313

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 115059916) is 2-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is CC1=NC(C(=O)O)C(c2ccccc2C(F)(F)F)O1.
What is the InChIKey of 2-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is MOBVYKGMLFODEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-6-16-9(11(17)18)10(19-6)7-4-2-3-5-8(7)12(13,14)15/h2-5,9-10H,1H3,(H,17,18).
What are the key properties of 2-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
2-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid has a molecular weight of 273.21 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 115059916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).