3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine

C47H38F24N2O2 — CID 58385634

IUPAC3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)c1ccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4ccc(C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)C(F)F)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1
InChIInChI=1S/C47H38F24N2O2/c1-37(50,51)18-38(52,53)19-39(54,55)21-42(60,61)28-2-8-32(9-3-28)72-16-26-14-30(6-12-34(26)74-24-72)45(46(66,67)68,47(69,70)71)31-7-13-35-27(15-31)17-73(25-75-35)33-10-4-29(5-11-33)43(62,63)22-40(56,57)20-41(58,59)23-44(64,65)36(48)49/h2-15,36H,16-25H2,1H3
InChIKeyTVGKSPHGGQILBY-UHFFFAOYSA-N
MW1118.78 g/mol
LogP16.43
Rot. Bonds19

About 3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine

3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 58385634) has the molecular formula C47H38F24N2O2 and a molecular weight of 1118.78 g/mol. Its IUPAC name is 3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
PubChem CID58385634
Molecular FormulaC47H38F24N2O2
Molecular Weight1118.78 g/mol
Exact Mass1118.26
IUPAC Name3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)c1ccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4ccc(C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)C(F)F)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1
InChIInChI=1S/C47H38F24N2O2/c1-37(50,51)18-38(52,53)19-39(54,55)21-42(60,61)28-2-8-32(9-3-28)72-16-26-14-30(6-12-34(26)74-24-72)45(46(66,67)68,47(69,70)71)31-7-13-35-27(15-31)17-73(25-75-35)33-10-4-29(5-11-33)43(62,63)22-40(56,57)20-41(58,59)23-44(64,65)36(48)49/h2-15,36H,16-25H2,1H3
InChIKeyTVGKSPHGGQILBY-UHFFFAOYSA-N
XLogP16.43
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.78
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (CID 58385634) is 3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)c1ccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4ccc(C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)C(F)F)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1.
What is the InChIKey of 3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is TVGKSPHGGQILBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38F24N2O2/c1-37(50,51)18-38(52,53)19-39(54,55)21-42(60,61)28-2-8-32(9-3-28)72-16-26-14-30(6-12-34(26)74-24-72)45(46(66,67)68,47(69,70)71)31-7-13-35-27(15-31)17-73(25-75-35)33-10-4-29(5-11-33)43(62,63)22-40(56,57)20-41(58,59)23-44(64,65)36(48)49/h2-15,36H,16-25H2,1H3.
What are the key properties of 3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 1118.78 g/mol, XLogP of 16.43, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1,3,3,5,5,7,7,8,8-decafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 58385634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).