1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone

C14H20BrF3N2O — CID 134277920

IUPAC1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone
SMILESCNCC1CC(C)CN(C(C)=O)/C1=C\C(Br)=C\C(F)(F)F
InChIInChI=1S/C14H20BrF3N2O/c1-9-4-11(7-19-3)13(20(8-9)10(2)21)5-12(15)6-14(16,17)18/h5-6,9,11,19H,4,7-8H2,1-3H3/b12-6-,13-5-
InChIKeyBXARQTIJOWYFOA-BTWHZWODSA-N
MW369.23 g/mol
LogP3.44
Rot. Bonds3

About 1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone

1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone (PubChem CID 134277920) has the molecular formula C14H20BrF3N2O and a molecular weight of 369.23 g/mol. Its IUPAC name is 1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone
PubChem CID134277920
Molecular FormulaC14H20BrF3N2O
Molecular Weight369.23 g/mol
Exact Mass368.07
IUPAC Name1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone
SMILESCNCC1CC(C)CN(C(C)=O)/C1=C\C(Br)=C\C(F)(F)F
InChIInChI=1S/C14H20BrF3N2O/c1-9-4-11(7-19-3)13(20(8-9)10(2)21)5-12(15)6-14(16,17)18/h5-6,9,11,19H,4,7-8H2,1-3H3/b12-6-,13-5-
InChIKeyBXARQTIJOWYFOA-BTWHZWODSA-N
XLogP3.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone (CID 134277920) is 1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone is CNCC1CC(C)CN(C(C)=O)/C1=C\C(Br)=C\C(F)(F)F.
What is the InChIKey of 1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone?
The InChIKey is BXARQTIJOWYFOA-BTWHZWODSA-N. The full InChI is InChI=1S/C14H20BrF3N2O/c1-9-4-11(7-19-3)13(20(8-9)10(2)21)5-12(15)6-14(16,17)18/h5-6,9,11,19H,4,7-8H2,1-3H3/b12-6-,13-5-.
What are the key properties of 1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone?
1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone has a molecular weight of 369.23 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-[(Z)-2-bromo-4,4,4-trifluorobut-2-enylidene]-5-methyl-3-(methylaminomethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 134277920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).