1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane

C16H13F15 — CID 54031025

IUPAC1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane
SMILESFC(F)(F)C(F)(F)C12CC3CC(CC(C3)C1(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C16H13F15/c17-11(18,14(23,24)25)9-4-6-1-7(5-9)3-8(2-6)10(9,12(19,20)15(26,27)28)13(21,22)16(29,30)31/h6-8H,1-5H2
InChIKeyLFPJNNIMQVNJQS-UHFFFAOYSA-N
MW490.25 g/mol
LogP7.39
Rot. Bonds3

About 1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane

1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane (PubChem CID 54031025) has the molecular formula C16H13F15 and a molecular weight of 490.25 g/mol. Its IUPAC name is 1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane.

Molecular Properties

Compound Name1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane
PubChem CID54031025
Molecular FormulaC16H13F15
Molecular Weight490.25 g/mol
Exact Mass490.08
IUPAC Name1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane
SMILESFC(F)(F)C(F)(F)C12CC3CC(CC(C3)C1(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C16H13F15/c17-11(18,14(23,24)25)9-4-6-1-7(5-9)3-8(2-6)10(9,12(19,20)15(26,27)28)13(21,22)16(29,30)31/h6-8H,1-5H2
InChIKeyLFPJNNIMQVNJQS-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.25
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1,2-trifluoro-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethanesulfonic acid
CID 149257331
N-(1-adamantyl)-2,2,3,3,3-pentafluoropropanamide
CID 102055809
1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid
CID 147136377
2-(trifluoromethyl)adamantan-2-amine;hydrochloride
CID 173034516
1-(3,3,3-trifluoroprop-1-en-2-yl)adamantane
CID 11310770
[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2,2-dimethylpropanoate
CID 130411405
2-amino-5-(trifluoromethyl)adamantane-2-carboxylic acid;hydrochloride
CID 43811014
trifluoromethylsulfonyl 2-(1-adamantyl)acetate
CID 162562863
(2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate
CID 129302188
2-(1-adamantyloxy)-2,2-difluoroacetate
CID 162451011
1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol
CID 20743874
(1R,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]heptan-2-ol
CID 101087831

Frequently Asked Questions

What is the IUPAC name of 1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane?
The IUPAC name of 1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane (CID 54031025) is 1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane.
What is the SMILES notation for 1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane?
The canonical SMILES for 1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane is FC(F)(F)C(F)(F)C12CC3CC(CC(C3)C1(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C2.
What is the InChIKey of 1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane?
The InChIKey is LFPJNNIMQVNJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F15/c17-11(18,14(23,24)25)9-4-6-1-7(5-9)3-8(2-6)10(9,12(19,20)15(26,27)28)13(21,22)16(29,30)31/h6-8H,1-5H2.
What are the key properties of 1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane?
1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane has a molecular weight of 490.25 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-tris(1,1,2,2,2-pentafluoroethyl)adamantane is sourced from PubChem (CID 54031025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).