2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine

C14H6F12N2O — CID 3486853

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
SMILESFC(F)(F)C(C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2ccccc2)O1)C(F)(F)F
InChIInChI=1S/C14H6F12N2O/c15-10(16,17)7(11(18,19)20)9-28-12(13(21,22)23,14(24,25)26)27-8(29-9)6-4-2-1-3-5-6/h1-5,7H
InChIKeyRLTYASMTXHJTSN-UHFFFAOYSA-N
MW446.19 g/mol
LogP5.42
Rot. Bonds2

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine

2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine (PubChem CID 3486853) has the molecular formula C14H6F12N2O and a molecular weight of 446.19 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
PubChem CID3486853
Molecular FormulaC14H6F12N2O
Molecular Weight446.19 g/mol
Exact Mass446.03
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
SMILESFC(F)(F)C(C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2ccccc2)O1)C(F)(F)F
InChIInChI=1S/C14H6F12N2O/c15-10(16,17)7(11(18,19)20)9-28-12(13(21,22)23,14(24,25)26)27-8(29-9)6-4-2-1-3-5-6/h1-5,7H
InChIKeyRLTYASMTXHJTSN-UHFFFAOYSA-N
XLogP5.42
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.19
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine (CID 3486853) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine is FC(F)(F)C(C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2ccccc2)O1)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The InChIKey is RLTYASMTXHJTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F12N2O/c15-10(16,17)7(11(18,19)20)9-28-12(13(21,22)23,14(24,25)26)27-8(29-9)6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine has a molecular weight of 446.19 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine is sourced from PubChem (CID 3486853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).