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

C40H25F23N2O2 — CID 58385632

IUPAC3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCc1ccccc1N1COc2ccc(C(c3ccc4c(c3)CN(c3ccccc3C(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/C40H25F23N2O2/c1-20-6-2-4-8-26(20)64-16-21-14-23(10-12-28(21)66-18-64)30(38(55,56)57,39(58,59)60)24-11-13-29-22(15-24)17-65(19-67-29)27-9-5-3-7-25(27)31(41,42)32(43,44)33(45,46)34(47,48)35(49,50)36(51,52)37(53,54)40(61,62)63/h2-15H,16-19H2,1H3
InChIKeyNZXSYMPZOUFLAU-UHFFFAOYSA-N
MW1002.61 g/mol
LogP13.58
Rot. Bonds11

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

3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 58385632) has the molecular formula C40H25F23N2O2 and a molecular weight of 1002.61 g/mol. Its IUPAC name is 3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
PubChem CID58385632
Molecular FormulaC40H25F23N2O2
Molecular Weight1002.61 g/mol
Exact Mass1002.15
IUPAC Name3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCc1ccccc1N1COc2ccc(C(c3ccc4c(c3)CN(c3ccccc3C(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/C40H25F23N2O2/c1-20-6-2-4-8-26(20)64-16-21-14-23(10-12-28(21)66-18-64)30(38(55,56)57,39(58,59)60)24-11-13-29-22(15-24)17-65(19-67-29)27-9-5-3-7-25(27)31(41,42)32(43,44)33(45,46)34(47,48)35(49,50)36(51,52)37(53,54)40(61,62)63/h2-15H,16-19H2,1H3
InChIKeyNZXSYMPZOUFLAU-UHFFFAOYSA-N
XLogP13.58
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.61
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-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-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine (CID 58385632) is 3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is Cc1ccccc1N1COc2ccc(C(c3ccc4c(c3)CN(c3ccccc3C(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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is NZXSYMPZOUFLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25F23N2O2/c1-20-6-2-4-8-26(20)64-16-21-14-23(10-12-28(21)66-18-64)30(38(55,56)57,39(58,59)60)24-11-13-29-22(15-24)17-65(19-67-29)27-9-5-3-7-25(27)31(41,42)32(43,44)33(45,46)34(47,48)35(49,50)36(51,52)37(53,54)40(61,62)63/h2-15H,16-19H2,1H3.
What are the key properties of 3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 1002.61 g/mol, XLogP of 13.58, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-methylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 58385632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).