(E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide

C12H21FN2O — CID 170331899

IUPAC(E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C/CN1CCC(F)CC1
InChIInChI=1S/C12H21FN2O/c1-10(2)14-12(16)4-3-7-15-8-5-11(13)6-9-15/h3-4,10-11H,5-9H2,1-2H3,(H,14,16)/b4-3+
InChIKeyZNWUADJTERPZRQ-ONEGZZNKSA-N
MW228.31 g/mol
LogP1.50
Rot. Bonds4

About (E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide

(E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide (PubChem CID 170331899) has the molecular formula C12H21FN2O and a molecular weight of 228.31 g/mol. Its IUPAC name is (E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide
PubChem CID170331899
Molecular FormulaC12H21FN2O
Molecular Weight228.31 g/mol
Exact Mass228.16
IUPAC Name(E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C/CN1CCC(F)CC1
InChIInChI=1S/C12H21FN2O/c1-10(2)14-12(16)4-3-7-15-8-5-11(13)6-9-15/h3-4,10-11H,5-9H2,1-2H3,(H,14,16)/b4-3+
InChIKeyZNWUADJTERPZRQ-ONEGZZNKSA-N
XLogP1.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
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)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide (CID 170331899) is (E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide is CC(C)NC(=O)/C=C/CN1CCC(F)CC1.
What is the InChIKey of (E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide?
The InChIKey is ZNWUADJTERPZRQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H21FN2O/c1-10(2)14-12(16)4-3-7-15-8-5-11(13)6-9-15/h3-4,10-11H,5-9H2,1-2H3,(H,14,16)/b4-3+.
What are the key properties of (E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide?
(E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide has a molecular weight of 228.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 170331899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).