3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine

C65H24F74N2O2 — CID 58385633

IUPAC3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1N1COc2ccc(C(c3ccc4c(c3)CN(c3c(C)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO4)(C(F)(F)F)C(F)(F)F)cc2C1
InChIInChI=1S/C65H24F74N2O2/c1-17-7-23(32(66,67)36(74,75)40(82,83)44(90,91)48(98,99)52(106,107)56(114,115)62(128,129)130)11-25(34(70,71)38(78,79)42(86,87)46(94,95)50(102,103)54(110,111)58(118,119)64(134,135)136)29(17)140-13-19-9-21(3-5-27(19)142-15-140)31(60(122,123)124,61(125,126)127)22-4-6-28-20(10-22)14-141(16-143-28)30-18(2)8-24(33(68,69)37(76,77)41(84,85)45(92,93)49(100,101)53(108,109)57(116,117)63(131,132)133)12-26(30)35(72,73)39(80,81)43(88,89)47(96,97)51(104,105)55(112,113)59(120,121)65(137,138)139/h3-12H,13-16H2,1-2H3
InChIKeyRAPPFEWOCQCWDX-UHFFFAOYSA-N
MW2270.77 g/mol
LogP30.29
Rot. Bonds32

About 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine

3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 58385633) has the molecular formula C65H24F74N2O2 and a molecular weight of 2270.77 g/mol. Its IUPAC name is 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine
PubChem CID58385633
Molecular FormulaC65H24F74N2O2
Molecular Weight2270.77 g/mol
Exact Mass2270.07
IUPAC Name3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1N1COc2ccc(C(c3ccc4c(c3)CN(c3c(C)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO4)(C(F)(F)F)C(F)(F)F)cc2C1
InChIInChI=1S/C65H24F74N2O2/c1-17-7-23(32(66,67)36(74,75)40(82,83)44(90,91)48(98,99)52(106,107)56(114,115)62(128,129)130)11-25(34(70,71)38(78,79)42(86,87)46(94,95)50(102,103)54(110,111)58(118,119)64(134,135)136)29(17)140-13-19-9-21(3-5-27(19)142-15-140)31(60(122,123)124,61(125,126)127)22-4-6-28-20(10-22)14-141(16-143-28)30-18(2)8-24(33(68,69)37(76,77)41(84,85)45(92,93)49(100,101)53(108,109)57(116,117)63(131,132)133)12-26(30)35(72,73)39(80,81)43(88,89)47(96,97)51(104,105)55(112,113)59(120,121)65(137,138)139/h3-12H,13-16H2,1-2H3
InChIKeyRAPPFEWOCQCWDX-UHFFFAOYSA-N
XLogP30.29
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms143
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002270.77
LogP ≤ 530.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine (CID 58385633) is 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine is Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1N1COc2ccc(C(c3ccc4c(c3)CN(c3c(C)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO4)(C(F)(F)F)C(F)(F)F)cc2C1.
What is the InChIKey of 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is RAPPFEWOCQCWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H24F74N2O2/c1-17-7-23(32(66,67)36(74,75)40(82,83)44(90,91)48(98,99)52(106,107)56(114,115)62(128,129)130)11-25(34(70,71)38(78,79)42(86,87)46(94,95)50(102,103)54(110,111)58(118,119)64(134,135)136)29(17)140-13-19-9-21(3-5-27(19)142-15-140)31(60(122,123)124,61(125,126)127)22-4-6-28-20(10-22)14-141(16-143-28)30-18(2)8-24(33(68,69)37(76,77)41(84,85)45(92,93)49(100,101)53(108,109)57(116,117)63(131,132)133)12-26(30)35(72,73)39(80,81)43(88,89)47(96,97)51(104,105)55(112,113)59(120,121)65(137,138)139/h3-12H,13-16H2,1-2H3.
What are the key properties of 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine?
3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 2270.77 g/mol, XLogP of 30.29, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-6-[2-[3-[2,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6-methylphenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 58385633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).