2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine

C12H4ClF9N2O — CID 4116078

IUPAC2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine
SMILESFC(F)(F)C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2ccc(Cl)cc2)O1
InChIInChI=1S/C12H4ClF9N2O/c13-6-3-1-5(2-4-6)7-23-10(11(17,18)19,12(20,21)22)24-8(25-7)9(14,15)16/h1-4H
InChIKeyIQUCVDFPJNHKON-UHFFFAOYSA-N
MW398.61 g/mol
LogP4.90
Rot. Bonds1

About 2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine

2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine (PubChem CID 4116078) has the molecular formula C12H4ClF9N2O and a molecular weight of 398.61 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine
PubChem CID4116078
Molecular FormulaC12H4ClF9N2O
Molecular Weight398.61 g/mol
Exact Mass397.99
IUPAC Name2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine
SMILESFC(F)(F)C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2ccc(Cl)cc2)O1
InChIInChI=1S/C12H4ClF9N2O/c13-6-3-1-5(2-4-6)7-23-10(11(17,18)19,12(20,21)22)24-8(25-7)9(14,15)16/h1-4H
InChIKeyIQUCVDFPJNHKON-UHFFFAOYSA-N
XLogP4.90
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.61
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine 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 2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine?
The IUPAC name of 2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine (CID 4116078) is 2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine.
What is the SMILES notation for 2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine?
The canonical SMILES for 2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine is FC(F)(F)C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2ccc(Cl)cc2)O1.
What is the InChIKey of 2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine?
The InChIKey is IQUCVDFPJNHKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4ClF9N2O/c13-6-3-1-5(2-4-6)7-23-10(11(17,18)19,12(20,21)22)24-8(25-7)9(14,15)16/h1-4H.
What are the key properties of 2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine?
2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine has a molecular weight of 398.61 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-1,3,5-oxadiazine is sourced from PubChem (CID 4116078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).