1-(1-adamantyl)-3,3,3-trifluoropropan-1-one

C13H17F3O — CID 102306649

IUPAC1-(1-adamantyl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H17F3O/c14-13(15,16)7-11(17)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyHYOFKOFSZGGUQN-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.72
Rot. Bonds2

About 1-(1-adamantyl)-3,3,3-trifluoropropan-1-one

1-(1-adamantyl)-3,3,3-trifluoropropan-1-one (PubChem CID 102306649) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(1-adamantyl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-3,3,3-trifluoropropan-1-one
PubChem CID102306649
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1-(1-adamantyl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H17F3O/c14-13(15,16)7-11(17)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyHYOFKOFSZGGUQN-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(1-adamantyl)-3,3,3-trifluoropropan-1-one (CID 102306649) is 1-(1-adamantyl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(1-adamantyl)-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3,3,3-trifluoropropan-1-one?
The InChIKey is HYOFKOFSZGGUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c14-13(15,16)7-11(17)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2.
What are the key properties of 1-(1-adamantyl)-3,3,3-trifluoropropan-1-one?
1-(1-adamantyl)-3,3,3-trifluoropropan-1-one has a molecular weight of 246.27 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 102306649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).