2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine

C14H4F14N2O — CID 18671302

IUPAC2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
SMILESFc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(C(F)(F)C(F)(F)C(F)(F)F)O2)cc1
InChIInChI=1S/C14H4F14N2O/c15-6-3-1-5(2-4-6)7-29-11(13(23,24)25,14(26,27)28)30-8(31-7)9(16,17)10(18,19)12(20,21)22/h1-4H
InChIKeyACDVZYUAYMNRAT-UHFFFAOYSA-N
MW482.17 g/mol
LogP5.65
Rot. Bonds3

About 2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine

2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine (PubChem CID 18671302) has the molecular formula C14H4F14N2O and a molecular weight of 482.17 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
PubChem CID18671302
Molecular FormulaC14H4F14N2O
Molecular Weight482.17 g/mol
Exact Mass482.01
IUPAC Name2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
SMILESFc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(C(F)(F)C(F)(F)C(F)(F)F)O2)cc1
InChIInChI=1S/C14H4F14N2O/c15-6-3-1-5(2-4-6)7-29-11(13(23,24)25,14(26,27)28)30-8(31-7)9(16,17)10(18,19)12(20,21)22/h1-4H
InChIKeyACDVZYUAYMNRAT-UHFFFAOYSA-N
XLogP5.65
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.17
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The IUPAC name of 2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine (CID 18671302) is 2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine.
What is the SMILES notation for 2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The canonical SMILES for 2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine is Fc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(C(F)(F)C(F)(F)C(F)(F)F)O2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The InChIKey is ACDVZYUAYMNRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F14N2O/c15-6-3-1-5(2-4-6)7-29-11(13(23,24)25,14(26,27)28)30-8(31-7)9(16,17)10(18,19)12(20,21)22/h1-4H.
What are the key properties of 2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine has a molecular weight of 482.17 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine is sourced from PubChem (CID 18671302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).