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

C14H5F13N2O — CID 18671298

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2ccccc2)O1
InChIInChI=1S/C14H5F13N2O/c15-9(16,10(17,18)12(19,20)21)8-29-11(13(22,23)24,14(25,26)27)28-7(30-8)6-4-2-1-3-5-6/h1-5H
InChIKeyQSSZOFFESGCIOX-UHFFFAOYSA-N
MW464.18 g/mol
LogP5.52
Rot. Bonds3

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

2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine (PubChem CID 18671298) has the molecular formula C14H5F13N2O and a molecular weight of 464.18 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
PubChem CID18671298
Molecular FormulaC14H5F13N2O
Molecular Weight464.18 g/mol
Exact Mass464.02
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2ccccc2)O1
InChIInChI=1S/C14H5F13N2O/c15-9(16,10(17,18)12(19,20)21)8-29-11(13(22,23)24,14(25,26)27)28-7(30-8)6-4-2-1-3-5-6/h1-5H
InChIKeyQSSZOFFESGCIOX-UHFFFAOYSA-N
XLogP5.52
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.18
LogP ≤ 55.52
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

2-Phenyl-5,6-dihydro-4H-1,3-oxazine
CID 293673
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
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-(2,4-Difluorophenyl)-4,5-dihydrooxazole
CID 101438902
methyl N-cyano-2-fluorobenzenecarboximidate
CID 71816877
2-Phenyl-4,4-bis(trifluoromethyl)-oxazoline
CID 129794334
6-(1,1,2,2,2-Pentafluoroethyl)-2-phenyl-5-(trifluoromethyl)-1,3-oxazin-4-one
CID 134922293
2-Phenyl-4-(2,2,2-trifluoroethyl)-4,5-dihydrooxazole
CID 146025922

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine (CID 18671298) is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine is FC(F)(F)C(F)(F)C(F)(F)C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2ccccc2)O1.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
The InChIKey is QSSZOFFESGCIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F13N2O/c15-9(16,10(17,18)12(19,20)21)8-29-11(13(22,23)24,14(25,26)27)28-7(30-8)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine?
2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine has a molecular weight of 464.18 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-oxadiazine is sourced from PubChem (CID 18671298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).