2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C16H19F7O2 — CID 585164

IUPAC2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H19F7O2/c17-14(18,15(19,20)16(21,22)23)12(24)25-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2
InChIKeyOUBJDVZNGUQJLG-UHFFFAOYSA-N
MW376.31 g/mol
LogP4.97
Rot. Bonds5

About 2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 585164) has the molecular formula C16H19F7O2 and a molecular weight of 376.31 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID585164
Molecular FormulaC16H19F7O2
Molecular Weight376.31 g/mol
Exact Mass376.13
IUPAC Name2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H19F7O2/c17-14(18,15(19,20)16(21,22)23)12(24)25-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2
InChIKeyOUBJDVZNGUQJLG-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-Fluoro-1-adamantyl)methyl acetate
CID 23234393
Succinic acid, (adamant-1-yl)methyl 2,2,3,3-tetrafluoropropyl ester
CID 91715175
Succinic acid, (adamant-1-yl)methyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91715185
Succinic acid, 2-(adamant-1-yl)ethyl 2,2,3,3-tetrafluoropropyl ester
CID 91715240
Succinic acid, 2-(adamant-1-yl)ethyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91715241
Glutaric acid, 2-(adamant-1-yl)ethyl 2,2,3,3-tetrafluoropropyl ester
CID 91715245
Glutaric acid, 2-(adamant-1-yl)ethyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91715246
Methyl 2-(1-adamantyl)-2,2-difluoroacetate
CID 11053879
1,1,1-Trifluoropropan-2-yl adamantane-1-carboxylate
CID 118258792
2,2,2-Trifluoroethyl 2-(1-adamantylmethoxy)-2,3,3,3-tetrafluoropropanoate
CID 140317209
Ethyl 2-(adamant-1-yl)-2-fluoroacetate
CID 133083373
Ethyl 3-fluoroadamantane-1-carboxylate
CID 152275706

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 585164) is 2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is OUBJDVZNGUQJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F7O2/c17-14(18,15(19,20)16(21,22)23)12(24)25-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2.
What are the key properties of 2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 376.31 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 585164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).