2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane

C24H35BrF6O2 — CID 23405347

IUPAC2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
SMILESCCCC(Br)(CC)C12CC3CC(C1)CC(C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C24H35BrF6O2/c1-3-8-21(25,4-2)19-11-16-10-17(12-19)14-20(13-16,15-19)22(23(26,27)28,24(29,30)31)33-18-7-5-6-9-32-18/h16-18H,3-15H2,1-2H3
InChIKeyHYZXJLQDTRPGIK-UHFFFAOYSA-N
MW549.43 g/mol
LogP8.32
Rot. Bonds7

About 2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane

2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane (PubChem CID 23405347) has the molecular formula C24H35BrF6O2 and a molecular weight of 549.43 g/mol. Its IUPAC name is 2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
PubChem CID23405347
Molecular FormulaC24H35BrF6O2
Molecular Weight549.43 g/mol
Exact Mass548.17
IUPAC Name2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
SMILESCCCC(Br)(CC)C12CC3CC(C1)CC(C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C24H35BrF6O2/c1-3-8-21(25,4-2)19-11-16-10-17(12-19)14-20(13-16,15-19)22(23(26,27)28,24(29,30)31)33-18-7-5-6-9-32-18/h16-18H,3-15H2,1-2H3
InChIKeyHYZXJLQDTRPGIK-UHFFFAOYSA-N
XLogP8.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
The IUPAC name of 2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane (CID 23405347) is 2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane.
What is the SMILES notation for 2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
The canonical SMILES for 2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane is CCCC(Br)(CC)C12CC3CC(C1)CC(C(OC1CCCCO1)(C(F)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of 2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
The InChIKey is HYZXJLQDTRPGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35BrF6O2/c1-3-8-21(25,4-2)19-11-16-10-17(12-19)14-20(13-16,15-19)22(23(26,27)28,24(29,30)31)33-18-7-5-6-9-32-18/h16-18H,3-15H2,1-2H3.
What are the key properties of 2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane?
2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane has a molecular weight of 549.43 g/mol, XLogP of 8.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane is sourced from PubChem (CID 23405347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).