1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol

C16HF27O2 — CID 87307670

IUPAC1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol
SMILESOC(F)(C(F)(F)OC1(C(F)(F)F)C2(F)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16HF27O2/c17-1-5(14(36,37)38,45-16(42,43)13(35,44)11(31,32)12(33,34)15(39,40)41)2(18)8(25,26)3(19,6(1,21)22)10(29,30)4(20,7(1,23)24)9(2,27)28/h44H
InChIKeyWVOSSCYZBKIAAE-UHFFFAOYSA-N
MW738.13 g/mol
LogP7.44
Rot. Bonds5

About 1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol

1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol (PubChem CID 87307670) has the molecular formula C16HF27O2 and a molecular weight of 738.13 g/mol. Its IUPAC name is 1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol.

Molecular Properties

Compound Name1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol
PubChem CID87307670
Molecular FormulaC16HF27O2
Molecular Weight738.13 g/mol
Exact Mass737.95
IUPAC Name1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol
SMILESOC(F)(C(F)(F)OC1(C(F)(F)F)C2(F)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16HF27O2/c17-1-5(14(36,37)38,45-16(42,43)13(35,44)11(31,32)12(33,34)15(39,40)41)2(18)8(25,26)3(19,6(1,21)22)10(29,30)4(20,7(1,23)24)9(2,27)28/h44H
InChIKeyWVOSSCYZBKIAAE-UHFFFAOYSA-N
XLogP7.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.13
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol with MolForge

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Related Compounds

1,1,2,3,3,4,4,4-octafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]butan-2-ol
CID 87306464
[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]ethoxy]ethyl] hypofluorite
CID 87699187
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecan-2-ol
CID 141075159
1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-ol
CID 87401699
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontafluoroicosan-2-ol
CID 139882663
1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)adamantan-2-ol
CID 87306618
[1,1,1,2,3,3-hexafluoro-3-[(1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-2-adamantyl)oxy]propan-2-yl] hypofluorite
CID 87306894
2-[[3-(2-amino-1,1,2,2-tetrafluoroethoxy)-2,2,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-1-adamantyl]oxy]-1,1,2,2-tetrafluoroethanamine
CID 87306997
N,N,1,1,2,2-hexafluoro-2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethanamine
CID 87307634
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
1,1,1,2,2,3,3,4,4,4-decafluorobutane;hydrofluoride
CID 175814235
CID 175811708
CID 175811708

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol?
The IUPAC name of 1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol (CID 87307670) is 1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol.
What is the SMILES notation for 1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol?
The canonical SMILES for 1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol is OC(F)(C(F)(F)OC1(C(F)(F)F)C2(F)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol?
The InChIKey is WVOSSCYZBKIAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16HF27O2/c17-1-5(14(36,37)38,45-16(42,43)13(35,44)11(31,32)12(33,34)15(39,40)41)2(18)8(25,26)3(19,6(1,21)22)10(29,30)4(20,7(1,23)24)9(2,27)28/h44H.
What are the key properties of 1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol?
1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol has a molecular weight of 738.13 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3,4,4,5,5,5-decafluoro-1-[[1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-(trifluoromethyl)-2-adamantyl]oxy]pentan-2-ol is sourced from PubChem (CID 87307670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).