2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane

C41H52F22O3 — CID 23405353

IUPAC2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane
SMILESCCC(C)(CCC(C)(C)C12CC3CC(C1)CC(C(OC1CCCCO1)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2)C1(C(F)(F)F)CCCCC(C)(C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C41H52F22O3/c1-6-27(4,31(38(52,53)54)13-9-8-12-28(5,66-31)33(42,43)39(55,56)57)15-14-26(2,3)29-18-23-17-24(19-29)21-30(20-23,22-29)32(65-25-11-7-10-16-64-25,34(44,45)36(48,49)40(58,59)60)35(46,47)37(50,51)41(61,62)63/h23-25H,6-22H2,1-5H3
InChIKeyKPEGLYCFXBECJX-UHFFFAOYSA-N
MW1010.82 g/mol
LogP15.59
Rot. Bonds14

About 2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane

2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane (PubChem CID 23405353) has the molecular formula C41H52F22O3 and a molecular weight of 1010.82 g/mol. Its IUPAC name is 2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane.

Molecular Properties

Compound Name2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane
PubChem CID23405353
Molecular FormulaC41H52F22O3
Molecular Weight1010.82 g/mol
Exact Mass1010.36
IUPAC Name2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane
SMILESCCC(C)(CCC(C)(C)C12CC3CC(C1)CC(C(OC1CCCCO1)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2)C1(C(F)(F)F)CCCCC(C)(C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C41H52F22O3/c1-6-27(4,31(38(52,53)54)13-9-8-12-28(5,66-31)33(42,43)39(55,56)57)15-14-26(2,3)29-18-23-17-24(19-29)21-30(20-23,22-29)32(65-25-11-7-10-16-64-25,34(44,45)36(48,49)40(58,59)60)35(46,47)37(50,51)41(61,62)63/h23-25H,6-22H2,1-5H3
InChIKeyKPEGLYCFXBECJX-UHFFFAOYSA-N
XLogP15.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.82
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane?
The IUPAC name of 2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane (CID 23405353) is 2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane.
What is the SMILES notation for 2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane?
The canonical SMILES for 2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane is CCC(C)(CCC(C)(C)C12CC3CC(C1)CC(C(OC1CCCCO1)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2)C1(C(F)(F)F)CCCCC(C)(C(F)(F)C(F)(F)F)O1.
What is the InChIKey of 2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane?
The InChIKey is KPEGLYCFXBECJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52F22O3/c1-6-27(4,31(38(52,53)54)13-9-8-12-28(5,66-31)33(42,43)39(55,56)57)15-14-26(2,3)29-18-23-17-24(19-29)21-30(20-23,22-29)32(65-25-11-7-10-16-64-25,34(44,45)36(48,49)40(58,59)60)35(46,47)37(50,51)41(61,62)63/h23-25H,6-22H2,1-5H3.
What are the key properties of 2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane?
2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane has a molecular weight of 1010.82 g/mol, XLogP of 15.59, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane is sourced from PubChem (CID 23405353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).