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

C17H7Cl3F6N2O — CID 5146390

IUPAC2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
SMILESFC(F)(F)C1(C(F)(F)F)N=C(c2ccc(Cl)cc2)OC(c2ccc(Cl)cc2Cl)=N1
InChIInChI=1S/C17H7Cl3F6N2O/c18-9-3-1-8(2-4-9)13-27-15(16(21,22)23,17(24,25)26)28-14(29-13)11-6-5-10(19)7-12(11)20/h1-7H
InChIKeyKECBLTQINYAQLH-UHFFFAOYSA-N
MW475.60 g/mol
LogP6.69
Rot. Bonds2

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

2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine (PubChem CID 5146390) has the molecular formula C17H7Cl3F6N2O and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
PubChem CID5146390
Molecular FormulaC17H7Cl3F6N2O
Molecular Weight475.60 g/mol
Exact Mass473.95
IUPAC Name2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
SMILESFC(F)(F)C1(C(F)(F)F)N=C(c2ccc(Cl)cc2)OC(c2ccc(Cl)cc2Cl)=N1
InChIInChI=1S/C17H7Cl3F6N2O/c18-9-3-1-8(2-4-9)13-27-15(16(21,22)23,17(24,25)26)28-14(29-13)11-6-5-10(19)7-12(11)20/h1-7H
InChIKeyKECBLTQINYAQLH-UHFFFAOYSA-N
XLogP6.69
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The IUPAC name of 2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine (CID 5146390) is 2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine.
What is the SMILES notation for 2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The canonical SMILES for 2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine is FC(F)(F)C1(C(F)(F)F)N=C(c2ccc(Cl)cc2)OC(c2ccc(Cl)cc2Cl)=N1.
What is the InChIKey of 2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The InChIKey is KECBLTQINYAQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7Cl3F6N2O/c18-9-3-1-8(2-4-9)13-27-15(16(21,22)23,17(24,25)26)28-14(29-13)11-6-5-10(19)7-12(11)20/h1-7H.
What are the key properties of 2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine has a molecular weight of 475.60 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine is sourced from PubChem (CID 5146390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).