3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one

C16H19F2NO — CID 170079696

IUPAC3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one
SMILESC=C1CCC(c2ccc(C(C)(C)C)c(F)c2F)C(=O)N1
InChIInChI=1S/C16H19F2NO/c1-9-5-6-11(15(20)19-9)10-7-8-12(16(2,3)4)14(18)13(10)17/h7-8,11H,1,5-6H2,2-4H3,(H,19,20)
InChIKeyAKQJDGPRIMWXGB-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.77
Rot. Bonds1

About 3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one

3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one (PubChem CID 170079696) has the molecular formula C16H19F2NO and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one.

Molecular Properties

Compound Name3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one
PubChem CID170079696
Molecular FormulaC16H19F2NO
Molecular Weight279.33 g/mol
Exact Mass279.14
IUPAC Name3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one
SMILESC=C1CCC(c2ccc(C(C)(C)C)c(F)c2F)C(=O)N1
InChIInChI=1S/C16H19F2NO/c1-9-5-6-11(15(20)19-9)10-7-8-12(16(2,3)4)14(18)13(10)17/h7-8,11H,1,5-6H2,2-4H3,(H,19,20)
InChIKeyAKQJDGPRIMWXGB-UHFFFAOYSA-N
XLogP3.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one?
The IUPAC name of 3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one (CID 170079696) is 3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one.
What is the SMILES notation for 3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one?
The canonical SMILES for 3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one is C=C1CCC(c2ccc(C(C)(C)C)c(F)c2F)C(=O)N1.
What is the InChIKey of 3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one?
The InChIKey is AKQJDGPRIMWXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO/c1-9-5-6-11(15(20)19-9)10-7-8-12(16(2,3)4)14(18)13(10)17/h7-8,11H,1,5-6H2,2-4H3,(H,19,20).
What are the key properties of 3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one?
3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one has a molecular weight of 279.33 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2,3-difluorophenyl)-6-methylidenepiperidin-2-one is sourced from PubChem (CID 170079696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).