(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate

C14H4ClF15O4 — CID 58106028

IUPAC(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate
SMILESO=C(CCl)OCC(=O)OC12C(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/C14H4ClF15O4/c15-1-3(31)33-2-4(32)34-8-12(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/h1-2H2
InChIKeyGBKLNXRTOSXBKZ-UHFFFAOYSA-N
MW556.61 g/mol
LogP4.03
Rot. Bonds4

About (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate

(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate (PubChem CID 58106028) has the molecular formula C14H4ClF15O4 and a molecular weight of 556.61 g/mol. Its IUPAC name is (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate.

Molecular Properties

Compound Name(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate
PubChem CID58106028
Molecular FormulaC14H4ClF15O4
Molecular Weight556.61 g/mol
Exact Mass555.96
IUPAC Name(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate
SMILESO=C(CCl)OCC(=O)OC12C(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/C14H4ClF15O4/c15-1-3(31)33-2-4(32)34-8-12(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/h1-2H2
InChIKeyGBKLNXRTOSXBKZ-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate?
The IUPAC name of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate (CID 58106028) is (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate.
What is the SMILES notation for (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate?
The canonical SMILES for (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate is O=C(CCl)OCC(=O)OC12C(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 (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate?
The InChIKey is GBKLNXRTOSXBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4ClF15O4/c15-1-3(31)33-2-4(32)34-8-12(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/h1-2H2.
What are the key properties of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate?
(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate has a molecular weight of 556.61 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) 2-(2-chloroacetyl)oxyacetate is sourced from PubChem (CID 58106028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).