1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one

C15H18F3NO2 — CID 71670772

IUPAC1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one
SMILESO=C1CCN(C2=C(C(=O)C(F)(F)F)C3(CCCC3)C2)CC1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)13(21)12-11(9-14(12)5-1-2-6-14)19-7-3-10(20)4-8-19/h1-9H2
InChIKeyHRXVKTWVPWYFAX-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.00
Rot. Bonds2

About 1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one

1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one (PubChem CID 71670772) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one
PubChem CID71670772
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one
SMILESO=C1CCN(C2=C(C(=O)C(F)(F)F)C3(CCCC3)C2)CC1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)13(21)12-11(9-14(12)5-1-2-6-14)19-7-3-10(20)4-8-19/h1-9H2
InChIKeyHRXVKTWVPWYFAX-UHFFFAOYSA-N
XLogP3.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one?
The IUPAC name of 1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one (CID 71670772) is 1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one?
The canonical SMILES for 1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one is O=C1CCN(C2=C(C(=O)C(F)(F)F)C3(CCCC3)C2)CC1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one?
The InChIKey is HRXVKTWVPWYFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c16-15(17,18)13(21)12-11(9-14(12)5-1-2-6-14)19-7-3-10(20)4-8-19/h1-9H2.
What are the key properties of 1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one?
1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one has a molecular weight of 301.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroacetyl)spiro[3.4]oct-2-en-2-yl]piperidin-4-one is sourced from PubChem (CID 71670772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).