4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one

C14H17F5O2 — CID 58995481

IUPAC4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)C(O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H17F5O2/c15-13(16,12(21)14(17,18)19)11(20)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-11,20H,1-5H2
InChIKeyVMCTXECXCSVMIY-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.19
Rot. Bonds3

About 4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one

4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one (PubChem CID 58995481) has the molecular formula C14H17F5O2 and a molecular weight of 312.28 g/mol. Its IUPAC name is 4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one.

Molecular Properties

Compound Name4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one
PubChem CID58995481
Molecular FormulaC14H17F5O2
Molecular Weight312.28 g/mol
Exact Mass312.11
IUPAC Name4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)C(O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H17F5O2/c15-13(16,12(21)14(17,18)19)11(20)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-11,20H,1-5H2
InChIKeyVMCTXECXCSVMIY-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one?
The IUPAC name of 4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one (CID 58995481) is 4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one.
What is the SMILES notation for 4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one?
The canonical SMILES for 4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one is O=C(C(F)(F)F)C(F)(F)C(O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one?
The InChIKey is VMCTXECXCSVMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O2/c15-13(16,12(21)14(17,18)19)11(20)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-11,20H,1-5H2.
What are the key properties of 4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one?
4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one has a molecular weight of 312.28 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantyl)-1,1,1,3,3-pentafluoro-4-hydroxybutan-2-one is sourced from PubChem (CID 58995481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).