1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one

C13H16F3NO2 — CID 71670965

IUPAC1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one
SMILESCC1(C)CC(N2CCC(=O)CC2)=C1C(=O)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-12(2)7-9(10(12)11(19)13(14,15)16)17-5-3-8(18)4-6-17/h3-7H2,1-2H3
InChIKeyFAJOHAICBOAESM-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.47
Rot. Bonds2

About 1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one

1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one (PubChem CID 71670965) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one
PubChem CID71670965
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one
SMILESCC1(C)CC(N2CCC(=O)CC2)=C1C(=O)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-12(2)7-9(10(12)11(19)13(14,15)16)17-5-3-8(18)4-6-17/h3-7H2,1-2H3
InChIKeyFAJOHAICBOAESM-UHFFFAOYSA-N
XLogP2.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one?
The IUPAC name of 1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one (CID 71670965) is 1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one.
What is the SMILES notation for 1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one?
The canonical SMILES for 1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one is CC1(C)CC(N2CCC(=O)CC2)=C1C(=O)C(F)(F)F.
What is the InChIKey of 1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one?
The InChIKey is FAJOHAICBOAESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-12(2)7-9(10(12)11(19)13(14,15)16)17-5-3-8(18)4-6-17/h3-7H2,1-2H3.
What are the key properties of 1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one?
1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one has a molecular weight of 275.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]piperidin-4-one is sourced from PubChem (CID 71670965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).