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

C12H10F3NO3 — CID 85295708

IUPACmethyl 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(c2cccc(C(F)(F)F)c2)=N1
InChIInChI=1S/C12H10F3NO3/c1-18-11(17)9-6-19-10(16-9)7-3-2-4-8(5-7)12(13,14)15/h2-5,9H,6H2,1H3
InChIKeyHELQGNHHRXLFBG-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.02
Rot. Bonds2

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

methyl 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 85295708) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID85295708
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Namemethyl 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(c2cccc(C(F)(F)F)c2)=N1
InChIInChI=1S/C12H10F3NO3/c1-18-11(17)9-6-19-10(16-9)7-3-2-4-8(5-7)12(13,14)15/h2-5,9H,6H2,1H3
InChIKeyHELQGNHHRXLFBG-UHFFFAOYSA-N
XLogP2.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
4,5-Dihydro-2-[3-(trifluoromethyl)phenyl]-oxazole
CID 67984069
benzyl (4S)-2-phenyl-4,5-dihydrooxazole-4-carboxylate
CID 46201142
4-Isopropyl-2-phenyl-2-oxazoline-5-one
CID 339098
Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 3609401
N-hydroxy-2-(3-(trifluoromethyl)phenyl)-4,5-dihydrooxazole-4-carboxamide
CID 44336378
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 85295708) is methyl 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1COC(c2cccc(C(F)(F)F)c2)=N1.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is HELQGNHHRXLFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-18-11(17)9-6-19-10(16-9)7-3-2-4-8(5-7)12(13,14)15/h2-5,9H,6H2,1H3.
What are the key properties of methyl 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 273.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 85295708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).