3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole

C11H8Cl2F3NO — CID 134260977

IUPAC3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole
SMILESCC1CC(c2c(Cl)cc(C(F)(F)F)cc2Cl)=NO1
InChIInChI=1S/C11H8Cl2F3NO/c1-5-2-9(17-18-5)10-7(12)3-6(4-8(10)13)11(14,15)16/h3-5H,2H2,1H3
InChIKeyPHAKLRPDULWJPC-UHFFFAOYSA-N
MW298.09 g/mol
LogP4.53
Rot. Bonds1

About 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole

3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole (PubChem CID 134260977) has the molecular formula C11H8Cl2F3NO and a molecular weight of 298.09 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole
PubChem CID134260977
Molecular FormulaC11H8Cl2F3NO
Molecular Weight298.09 g/mol
Exact Mass296.99
IUPAC Name3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole
SMILESCC1CC(c2c(Cl)cc(C(F)(F)F)cc2Cl)=NO1
InChIInChI=1S/C11H8Cl2F3NO/c1-5-2-9(17-18-5)10-7(12)3-6(4-8(10)13)11(14,15)16/h3-5H,2H2,1H3
InChIKeyPHAKLRPDULWJPC-UHFFFAOYSA-N
XLogP4.53
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole (CID 134260977) is 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole is CC1CC(c2c(Cl)cc(C(F)(F)F)cc2Cl)=NO1.
What is the InChIKey of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole?
The InChIKey is PHAKLRPDULWJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F3NO/c1-5-2-9(17-18-5)10-7(12)3-6(4-8(10)13)11(14,15)16/h3-5H,2H2,1H3.
What are the key properties of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole?
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole has a molecular weight of 298.09 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 134260977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).