3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one

C12H18F3NO2 — CID 103058062

IUPAC3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one
SMILESO=C1CCOCC1CN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)10-2-1-4-16(7-10)6-9-8-18-5-3-11(9)17/h9-10H,1-8H2
InChIKeyGVBWXNUTLMGFBF-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.87
Rot. Bonds2

About 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one

3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one (PubChem CID 103058062) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one
PubChem CID103058062
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one
SMILESO=C1CCOCC1CN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)10-2-1-4-16(7-10)6-9-8-18-5-3-11(9)17/h9-10H,1-8H2
InChIKeyGVBWXNUTLMGFBF-UHFFFAOYSA-N
XLogP1.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one?
The IUPAC name of 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one (CID 103058062) is 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one.
What is the SMILES notation for 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one?
The canonical SMILES for 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one is O=C1CCOCC1CN1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one?
The InChIKey is GVBWXNUTLMGFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO2/c13-12(14,15)10-2-1-4-16(7-10)6-9-8-18-5-3-11(9)17/h9-10H,1-8H2.
What are the key properties of 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one?
3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one has a molecular weight of 265.27 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]oxan-4-one is sourced from PubChem (CID 103058062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).