2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane

C34H50F12O2 — CID 23405352

IUPAC2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane
SMILESCCC(C)(CC(C)(C)C12CC3CC(C1)CC(C(OC(C)(C)C)(C(F)(F)F)C(F)(F)F)(C3)C2)C1(C)CCCCC(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C34H50F12O2/c1-9-25(7,26(8)12-10-11-13-29(48-26,31(35,36)37)32(38,39)40)19-24(5,6)27-15-21-14-22(16-27)18-28(17-21,20-27)30(33(41,42)43,34(44,45)46)47-23(2,3)4/h21-22H,9-20H2,1-8H3
InChIKeyMZRCGTLHMAXVGX-UHFFFAOYSA-N
MW718.75 g/mol
LogP12.30
Rot. Bonds7

About 2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane

2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane (PubChem CID 23405352) has the molecular formula C34H50F12O2 and a molecular weight of 718.75 g/mol. Its IUPAC name is 2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane.

Molecular Properties

Compound Name2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane
PubChem CID23405352
Molecular FormulaC34H50F12O2
Molecular Weight718.75 g/mol
Exact Mass718.36
IUPAC Name2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane
SMILESCCC(C)(CC(C)(C)C12CC3CC(C1)CC(C(OC(C)(C)C)(C(F)(F)F)C(F)(F)F)(C3)C2)C1(C)CCCCC(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C34H50F12O2/c1-9-25(7,26(8)12-10-11-13-29(48-26,31(35,36)37)32(38,39)40)19-24(5,6)27-15-21-14-22(16-27)18-28(17-21,20-27)30(33(41,42)43,34(44,45)46)47-23(2,3)4/h21-22H,9-20H2,1-8H3
InChIKeyMZRCGTLHMAXVGX-UHFFFAOYSA-N
XLogP12.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.75
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane?
The IUPAC name of 2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane (CID 23405352) is 2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane.
What is the SMILES notation for 2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane?
The canonical SMILES for 2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane is CCC(C)(CC(C)(C)C12CC3CC(C1)CC(C(OC(C)(C)C)(C(F)(F)F)C(F)(F)F)(C3)C2)C1(C)CCCCC(C(F)(F)F)(C(F)(F)F)O1.
What is the InChIKey of 2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane?
The InChIKey is MZRCGTLHMAXVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50F12O2/c1-9-25(7,26(8)12-10-11-13-29(48-26,31(35,36)37)32(38,39)40)19-24(5,6)27-15-21-14-22(16-27)18-28(17-21,20-27)30(33(41,42)43,34(44,45)46)47-23(2,3)4/h21-22H,9-20H2,1-8H3.
What are the key properties of 2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane?
2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane has a molecular weight of 718.75 g/mol, XLogP of 12.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane is sourced from PubChem (CID 23405352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).