(E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one

C12H20F2N2O — CID 129178346

IUPAC(E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCC1CN(C(=O)/C=C/CN(C)C)CC(F)(F)C1
InChIInChI=1S/C12H20F2N2O/c1-10-7-12(13,14)9-16(8-10)11(17)5-4-6-15(2)3/h4-5,10H,6-9H2,1-3H3/b5-4+
InChIKeyZVLOGVHWTIIUAU-SNAWJCMRSA-N
MW246.30 g/mol
LogP1.61
Rot. Bonds3

About (E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one

(E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one (PubChem CID 129178346) has the molecular formula C12H20F2N2O and a molecular weight of 246.30 g/mol. Its IUPAC name is (E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
PubChem CID129178346
Molecular FormulaC12H20F2N2O
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCC1CN(C(=O)/C=C/CN(C)C)CC(F)(F)C1
InChIInChI=1S/C12H20F2N2O/c1-10-7-12(13,14)9-16(8-10)11(17)5-4-6-15(2)3/h4-5,10H,6-9H2,1-3H3/b5-4+
InChIKeyZVLOGVHWTIIUAU-SNAWJCMRSA-N
XLogP1.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one (CID 129178346) is (E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one is CC1CN(C(=O)/C=C/CN(C)C)CC(F)(F)C1.
What is the InChIKey of (E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one?
The InChIKey is ZVLOGVHWTIIUAU-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H20F2N2O/c1-10-7-12(13,14)9-16(8-10)11(17)5-4-6-15(2)3/h4-5,10H,6-9H2,1-3H3/b5-4+.
What are the key properties of (E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one?
(E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one has a molecular weight of 246.30 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 129178346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).