4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile

C26H37F6NO2 — CID 23405407

IUPAC4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
SMILESCCC(C)(CC(C)C#N)C12CC3CC(C1)CC(C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C26H37F6NO2/c1-4-21(3,10-17(2)15-33)22-11-18-9-19(12-22)14-23(13-18,16-22)24(25(27,28)29,26(30,31)32)35-20-7-5-6-8-34-20/h17-20H,4-14,16H2,1-3H3
InChIKeyXCJALPGDPVLDLZ-UHFFFAOYSA-N
MW509.58 g/mol
LogP7.95
Rot. Bonds7

About 4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile

4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile (PubChem CID 23405407) has the molecular formula C26H37F6NO2 and a molecular weight of 509.58 g/mol. Its IUPAC name is 4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile.

Molecular Properties

Compound Name4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
PubChem CID23405407
Molecular FormulaC26H37F6NO2
Molecular Weight509.58 g/mol
Exact Mass509.27
IUPAC Name4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
SMILESCCC(C)(CC(C)C#N)C12CC3CC(C1)CC(C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C26H37F6NO2/c1-4-21(3,10-17(2)15-33)22-11-18-9-19(12-22)14-23(13-18,16-22)24(25(27,28)29,26(30,31)32)35-20-7-5-6-8-34-20/h17-20H,4-14,16H2,1-3H3
InChIKeyXCJALPGDPVLDLZ-UHFFFAOYSA-N
XLogP7.95
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile?
The IUPAC name of 4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile (CID 23405407) is 4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile.
What is the SMILES notation for 4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile?
The canonical SMILES for 4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile is CCC(C)(CC(C)C#N)C12CC3CC(C1)CC(C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of 4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile?
The InChIKey is XCJALPGDPVLDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F6NO2/c1-4-21(3,10-17(2)15-33)22-11-18-9-19(12-22)14-23(13-18,16-22)24(25(27,28)29,26(30,31)32)35-20-7-5-6-8-34-20/h17-20H,4-14,16H2,1-3H3.
What are the key properties of 4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile?
4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile has a molecular weight of 509.58 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile is sourced from PubChem (CID 23405407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).