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

C25H35F6NO2 — CID 23405432

IUPAC4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2-methylhexanenitrile
SMILESCCC(CC(C)C#N)C12CC3CC(C1)CC(C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C25H35F6NO2/c1-3-19(8-16(2)14-32)21-10-17-9-18(11-21)13-22(12-17,15-21)23(24(26,27)28,25(29,30)31)34-20-6-4-5-7-33-20/h16-20H,3-13,15H2,1-2H3
InChIKeyOBXYHNGEWROJIE-UHFFFAOYSA-N
MW495.55 g/mol
LogP7.56
Rot. Bonds7

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

4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2-methylhexanenitrile (PubChem CID 23405432) has the molecular formula C25H35F6NO2 and a molecular weight of 495.55 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-methylhexanenitrile.

Molecular Properties

Compound Name4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2-methylhexanenitrile
PubChem CID23405432
Molecular FormulaC25H35F6NO2
Molecular Weight495.55 g/mol
Exact Mass495.26
IUPAC Name4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2-methylhexanenitrile
SMILESCCC(CC(C)C#N)C12CC3CC(C1)CC(C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C25H35F6NO2/c1-3-19(8-16(2)14-32)21-10-17-9-18(11-21)13-22(12-17,15-21)23(24(26,27)28,25(29,30)31)34-20-6-4-5-7-33-20/h16-20H,3-13,15H2,1-2H3
InChIKeyOBXYHNGEWROJIE-UHFFFAOYSA-N
XLogP7.56
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 57.56
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-methylhexanenitrile?
The IUPAC name of 4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2-methylhexanenitrile (CID 23405432) is 4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2-methylhexanenitrile.
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-methylhexanenitrile?
The canonical SMILES for 4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2-methylhexanenitrile is CCC(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-methylhexanenitrile?
The InChIKey is OBXYHNGEWROJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F6NO2/c1-3-19(8-16(2)14-32)21-10-17-9-18(11-21)13-22(12-17,15-21)23(24(26,27)28,25(29,30)31)34-20-6-4-5-7-33-20/h16-20H,3-13,15H2,1-2H3.
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-methylhexanenitrile?
4-[3-[1,1,1,3,3,3-hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2-methylhexanenitrile has a molecular weight of 495.55 g/mol, XLogP of 7.56, 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-methylhexanenitrile is sourced from PubChem (CID 23405432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).