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

C47H39F23N2O2 — CID 58385639

IUPAC6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-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(CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)F)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1
InChIInChI=1S/C47H39F23N2O2/c1-37(48,49)19-39(52,53)21-41(56,57)23-43(60,61)30-4-10-34(11-5-30)72-18-29-15-32(7-13-36(29)74-26-72)45(46(65,66)67,47(68,69)70)31-6-12-35-28(14-31)17-71(25-73-35)33-8-2-27(3-9-33)16-38(50,51)20-40(54,55)22-42(58,59)24-44(62,63)64/h2-15H,16-26H2,1H3
InChIKeyDGRHCWSBVFJNNS-UHFFFAOYSA-N
MW1100.79 g/mol
LogP16.18
Rot. Bonds18

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

6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 58385639) has the molecular formula C47H39F23N2O2 and a molecular weight of 1100.79 g/mol. Its IUPAC name is 6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID58385639
Molecular FormulaC47H39F23N2O2
Molecular Weight1100.79 g/mol
Exact Mass1100.26
IUPAC Name6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-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(CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)F)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1
InChIInChI=1S/C47H39F23N2O2/c1-37(48,49)19-39(52,53)21-41(56,57)23-43(60,61)30-4-10-34(11-5-30)72-18-29-15-32(7-13-36(29)74-26-72)45(46(65,66)67,47(68,69)70)31-6-12-35-28(14-31)17-71(25-73-35)33-8-2-27(3-9-33)16-38(50,51)20-40(54,55)22-42(58,59)24-44(62,63)64/h2-15H,16-26H2,1H3
InChIKeyDGRHCWSBVFJNNS-UHFFFAOYSA-N
XLogP16.18
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.79
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazine (CID 58385639) is 6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-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(CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)F)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1.
What is the InChIKey of 6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is DGRHCWSBVFJNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39F23N2O2/c1-37(48,49)19-39(52,53)21-41(56,57)23-43(60,61)30-4-10-34(11-5-30)72-18-29-15-32(7-13-36(29)74-26-72)45(46(65,66)67,47(68,69)70)31-6-12-35-28(14-31)17-71(25-73-35)33-8-2-27(3-9-33)16-38(50,51)20-40(54,55)22-42(58,59)24-44(62,63)64/h2-15H,16-26H2,1H3.
What are the key properties of 6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 1100.79 g/mol, XLogP of 16.18, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2,2,4,4,6,6,8,8,8-nonafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[4-(1,1,3,3,5,5,7,7-octafluorooctyl)phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 58385639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).