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

C13H4F12N2O — CID 12056687

IUPAC2-(4-fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-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)F)O2)cc1
InChIInChI=1S/C13H4F12N2O/c14-6-3-1-5(2-4-6)7-26-10(12(20,21)22,13(23,24)25)27-8(28-7)9(15,16)11(17,18)19/h1-4H
InChIKeyJZWJHVXTYLAQHT-UHFFFAOYSA-N
MW432.16 g/mol
LogP5.02
Rot. Bonds2

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

2-(4-fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine (PubChem CID 12056687) has the molecular formula C13H4F12N2O and a molecular weight of 432.16 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
PubChem CID12056687
Molecular FormulaC13H4F12N2O
Molecular Weight432.16 g/mol
Exact Mass432.01
IUPAC Name2-(4-fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-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)F)O2)cc1
InChIInChI=1S/C13H4F12N2O/c14-6-3-1-5(2-4-6)7-26-10(12(20,21)22,13(23,24)25)27-8(28-7)9(15,16)11(17,18)19/h1-4H
InChIKeyJZWJHVXTYLAQHT-UHFFFAOYSA-N
XLogP5.02
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.16
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Oxazole, 2-(4-fluorophenyl)-4,5-dihydro-4,4-dimethyl-
CID 156132
2-(3,4,5-Trifluorophenyl)-4,5-dihydrooxazole
CID 102025471
2-(2,6-Difluorophenyl)-2-oxazoline
CID 11426186
2-(2,3,4,5-Tetrafluorophenyl)-4,5-dihydrooxazole
CID 102025472
N,N-dimethyl-6-(2-methylphenyl)-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazin-2-amine
CID 1241274
N,N-dimethyl-6-phenyl-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazin-2-amine
CID 4175885
2-[3-Fluoro-4-(trifluoromethyl)phenyl]-4,5-dihydrooxazole
CID 132519402
Methyl N-cyanobenzenecarboximidate
CID 111139
N,N-dimethyl-6-(4-methylphenyl)-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazin-2-amine
CID 2817906
6-(4-fluorophenyl)-N,N-dimethyl-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazin-2-amine
CID 1898424
4H-1,3,5-Oxadiazine, 2-(4-chlorophenyl)-4,4,6-tris(trifluoromethyl)-
CID 4116078
2-(2-Fluorophenyl)-4,4-dimethyl-2-oxazoline
CID 10888794

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The IUPAC name of 2-(4-fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine (CID 12056687) is 2-(4-fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine.
What is the SMILES notation for 2-(4-fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The canonical SMILES for 2-(4-fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-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)F)O2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The InChIKey is JZWJHVXTYLAQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F12N2O/c14-6-3-1-5(2-4-6)7-26-10(12(20,21)22,13(23,24)25)27-8(28-7)9(15,16)11(17,18)19/h1-4H.
What are the key properties of 2-(4-fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
2-(4-fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine has a molecular weight of 432.16 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine is sourced from PubChem (CID 12056687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).