2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate

C14H6ClF15O3 — CID 58105966

IUPAC2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate
SMILESO=C(CCl)OCCOC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C14H6ClF15O3/c15-3-4(31)32-1-2-33-8-12(25,26)5(16)9(19,20)6(17,13(8,27)28)11(23,24)7(18,10(5,21)22)14(8,29)30/h1-3H2
InChIKeyGMVZBEQYVFGYME-UHFFFAOYSA-N
MW542.62 g/mol
LogP4.50
Rot. Bonds5

About 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate

2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate (PubChem CID 58105966) has the molecular formula C14H6ClF15O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate.

Molecular Properties

Compound Name2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate
PubChem CID58105966
Molecular FormulaC14H6ClF15O3
Molecular Weight542.62 g/mol
Exact Mass541.98
IUPAC Name2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate
SMILESO=C(CCl)OCCOC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C14H6ClF15O3/c15-3-4(31)32-1-2-33-8-12(25,26)5(16)9(19,20)6(17,13(8,27)28)11(23,24)7(18,10(5,21)22)14(8,29)30/h1-3H2
InChIKeyGMVZBEQYVFGYME-UHFFFAOYSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate
CID 58106028
2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 59602173
2-[2-(2-chloroacetyl)oxyethylsulfonyl]ethyl 2-chloroacetate
CID 25113253
2-(2-butoxyethoxy)ethyl 2-chloroacetate
CID 13259947
2-(carbamoylamino)ethyl 2-chloroacetate
CID 21179128
ethyl 2-chloroacetate
CID 7751
2-[3-[2-(2-chloroacetyl)oxyethoxy]phenoxy]ethyl 2-chloroacetate
CID 3524641
4-(methylamino)butyl 2-chloroacetate
CID 161447305
2-(1-adamantyl)ethyl 2-chloroacetate
CID 585346
2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate
CID 58493606
sodium;dodecyl 2-chloroacetate;hydride
CID 175130022
2-[4-(2-chloroacetyl)oxyphenyl]ethyl 2-chloroacetate
CID 46210986

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate?
The IUPAC name of 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate (CID 58105966) is 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate.
What is the SMILES notation for 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate?
The canonical SMILES for 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate is O=C(CCl)OCCOC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F.
What is the InChIKey of 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate?
The InChIKey is GMVZBEQYVFGYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF15O3/c15-3-4(31)32-1-2-33-8-12(25,26)5(16)9(19,20)6(17,13(8,27)28)11(23,24)7(18,10(5,21)22)14(8,29)30/h1-3H2.
What are the key properties of 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate?
2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate has a molecular weight of 542.62 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethyl 2-chloroacetate is sourced from PubChem (CID 58105966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).