(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one

C14H26FN3O — CID 135165366

IUPAC(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
SMILESCC(C)N1CCN(C(=O)/C(F)=C/CN(C)C)CC1C
InChIInChI=1S/C14H26FN3O/c1-11(2)18-9-8-17(10-12(18)3)14(19)13(15)6-7-16(4)5/h6,11-12H,7-10H2,1-5H3/b13-6-
InChIKeyQTRPDOYLWKYFHK-MLPAPPSSSA-N
MW271.38 g/mol
LogP1.34
Rot. Bonds4

About (Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one

(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one (PubChem CID 135165366) has the molecular formula C14H26FN3O and a molecular weight of 271.38 g/mol. Its IUPAC name is (Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
PubChem CID135165366
Molecular FormulaC14H26FN3O
Molecular Weight271.38 g/mol
Exact Mass271.21
IUPAC Name(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
SMILESCC(C)N1CCN(C(=O)/C(F)=C/CN(C)C)CC1C
InChIInChI=1S/C14H26FN3O/c1-11(2)18-9-8-17(10-12(18)3)14(19)13(15)6-7-16(4)5/h6,11-12H,7-10H2,1-5H3/b13-6-
InChIKeyQTRPDOYLWKYFHK-MLPAPPSSSA-N
XLogP1.34
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of (Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one (CID 135165366) is (Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for (Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for (Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one is CC(C)N1CCN(C(=O)/C(F)=C/CN(C)C)CC1C.
What is the InChIKey of (Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is QTRPDOYLWKYFHK-MLPAPPSSSA-N. The full InChI is InChI=1S/C14H26FN3O/c1-11(2)18-9-8-17(10-12(18)3)14(19)13(15)6-7-16(4)5/h6,11-12H,7-10H2,1-5H3/b13-6-.
What are the key properties of (Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 271.38 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 135165366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).