3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole

C12H12F3NO — CID 132942087

IUPAC3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cccc(C2=NOC(CC(F)(F)F)C2)c1
InChIInChI=1S/C12H12F3NO/c1-8-3-2-4-9(5-8)11-6-10(17-16-11)7-12(13,14)15/h2-5,10H,6-7H2,1H3
InChIKeyLIHNYAQZBVVPOD-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.44
Rot. Bonds2

About 3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole

3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 132942087) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole
PubChem CID132942087
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole
SMILESCc1cccc(C2=NOC(CC(F)(F)F)C2)c1
InChIInChI=1S/C12H12F3NO/c1-8-3-2-4-9(5-8)11-6-10(17-16-11)7-12(13,14)15/h2-5,10H,6-7H2,1H3
InChIKeyLIHNYAQZBVVPOD-UHFFFAOYSA-N
XLogP3.44
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole (CID 132942087) is 3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole is Cc1cccc(C2=NOC(CC(F)(F)F)C2)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is LIHNYAQZBVVPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-8-3-2-4-9(5-8)11-6-10(17-16-11)7-12(13,14)15/h2-5,10H,6-7H2,1H3.
What are the key properties of 3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole?
3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 243.23 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 132942087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).