1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one

C11H15F3O2 — CID 66367070

IUPAC1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one
SMILESCC(OC1CC(=O)C12CCCC2)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-7(11(12,13)14)16-9-6-8(15)10(9)4-2-3-5-10/h7,9H,2-6H2,1H3
InChIKeyNHLSIWKDNYOHML-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.86
Rot. Bonds2

About 1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one

1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one (PubChem CID 66367070) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one.

Molecular Properties

Compound Name1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one
PubChem CID66367070
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one
SMILESCC(OC1CC(=O)C12CCCC2)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-7(11(12,13)14)16-9-6-8(15)10(9)4-2-3-5-10/h7,9H,2-6H2,1H3
InChIKeyNHLSIWKDNYOHML-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one?
The IUPAC name of 1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one (CID 66367070) is 1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one.
What is the SMILES notation for 1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one?
The canonical SMILES for 1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one is CC(OC1CC(=O)C12CCCC2)C(F)(F)F.
What is the InChIKey of 1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one?
The InChIKey is NHLSIWKDNYOHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O2/c1-7(11(12,13)14)16-9-6-8(15)10(9)4-2-3-5-10/h7,9H,2-6H2,1H3.
What are the key properties of 1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one?
1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one has a molecular weight of 236.23 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1-trifluoropropan-2-yloxy)spiro[3.4]octan-3-one is sourced from PubChem (CID 66367070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).