3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole

C12H11ClF3NO — CID 90089052

IUPAC3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole
SMILESCCC1CC(c2cccc(C(F)(F)F)c2Cl)=NO1
InChIInChI=1S/C12H11ClF3NO/c1-2-7-6-10(17-18-7)8-4-3-5-9(11(8)13)12(14,15)16/h3-5,7H,2,6H2,1H3
InChIKeyCMECEDXKZIFRIE-UHFFFAOYSA-N
MW277.67 g/mol
LogP4.26
Rot. Bonds2

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

3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole (PubChem CID 90089052) has the molecular formula C12H11ClF3NO and a molecular weight of 277.67 g/mol. Its IUPAC name is 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole
PubChem CID90089052
Molecular FormulaC12H11ClF3NO
Molecular Weight277.67 g/mol
Exact Mass277.05
IUPAC Name3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole
SMILESCCC1CC(c2cccc(C(F)(F)F)c2Cl)=NO1
InChIInChI=1S/C12H11ClF3NO/c1-2-7-6-10(17-18-7)8-4-3-5-9(11(8)13)12(14,15)16/h3-5,7H,2,6H2,1H3
InChIKeyCMECEDXKZIFRIE-UHFFFAOYSA-N
XLogP4.26
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole (CID 90089052) is 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole is CCC1CC(c2cccc(C(F)(F)F)c2Cl)=NO1.
What is the InChIKey of 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole?
The InChIKey is CMECEDXKZIFRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO/c1-2-7-6-10(17-18-7)8-4-3-5-9(11(8)13)12(14,15)16/h3-5,7H,2,6H2,1H3.
What are the key properties of 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole?
3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole has a molecular weight of 277.67 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 90089052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).