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

C13H12Cl2F3NO — CID 138691988

IUPAC3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-4,5-dihydro-1,2-oxazole
SMILESCC(C)C1CC(c2c(Cl)cc(C(F)(F)F)cc2Cl)=NO1
InChIInChI=1S/C13H12Cl2F3NO/c1-6(2)11-5-10(19-20-11)12-8(14)3-7(4-9(12)15)13(16,17)18/h3-4,6,11H,5H2,1-2H3
InChIKeyKWNVEVSRNLFKLK-UHFFFAOYSA-N
MW326.15 g/mol
LogP5.16
Rot. Bonds2

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

3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-4,5-dihydro-1,2-oxazole (PubChem CID 138691988) has the molecular formula C13H12Cl2F3NO and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-4,5-dihydro-1,2-oxazole
PubChem CID138691988
Molecular FormulaC13H12Cl2F3NO
Molecular Weight326.15 g/mol
Exact Mass325.02
IUPAC Name3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-4,5-dihydro-1,2-oxazole
SMILESCC(C)C1CC(c2c(Cl)cc(C(F)(F)F)cc2Cl)=NO1
InChIInChI=1S/C13H12Cl2F3NO/c1-6(2)11-5-10(19-20-11)12-8(14)3-7(4-9(12)15)13(16,17)18/h3-4,6,11H,5H2,1-2H3
InChIKeyKWNVEVSRNLFKLK-UHFFFAOYSA-N
XLogP5.16
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.15
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-4,5-dihydro-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-4,5-dihydro-1,2-oxazole (CID 138691988) is 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-4,5-dihydro-1,2-oxazole is CC(C)C1CC(c2c(Cl)cc(C(F)(F)F)cc2Cl)=NO1.
What is the InChIKey of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-4,5-dihydro-1,2-oxazole?
The InChIKey is KWNVEVSRNLFKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F3NO/c1-6(2)11-5-10(19-20-11)12-8(14)3-7(4-9(12)15)13(16,17)18/h3-4,6,11H,5H2,1-2H3.
What are the key properties of 3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-4,5-dihydro-1,2-oxazole?
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-propan-2-yl-4,5-dihydro-1,2-oxazole has a molecular weight of 326.15 g/mol, XLogP of 5.16, 2 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-propan-2-yl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 138691988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).