(E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide

C13H22F2N2O — CID 134583710

IUPAC(E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CCC(F)(F)CC1
InChIInChI=1S/C13H22F2N2O/c1-12(2,3)16-11(18)5-4-8-17-9-6-13(14,15)7-10-17/h4-5H,6-10H2,1-3H3,(H,16,18)/b5-4+
InChIKeyLORWTIJZYVTIOU-SNAWJCMRSA-N
MW260.33 g/mol
LogP2.19
Rot. Bonds3

About (E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide

(E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide (PubChem CID 134583710) has the molecular formula C13H22F2N2O and a molecular weight of 260.33 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide
PubChem CID134583710
Molecular FormulaC13H22F2N2O
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name(E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/CN1CCC(F)(F)CC1
InChIInChI=1S/C13H22F2N2O/c1-12(2,3)16-11(18)5-4-8-17-9-6-13(14,15)7-10-17/h4-5H,6-10H2,1-3H3,(H,16,18)/b5-4+
InChIKeyLORWTIJZYVTIOU-SNAWJCMRSA-N
XLogP2.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.19
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)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide (CID 134583710) is (E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide is CC(C)(C)NC(=O)/C=C/CN1CCC(F)(F)CC1.
What is the InChIKey of (E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide?
The InChIKey is LORWTIJZYVTIOU-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H22F2N2O/c1-12(2,3)16-11(18)5-4-8-17-9-6-13(14,15)7-10-17/h4-5H,6-10H2,1-3H3,(H,16,18)/b5-4+.
What are the key properties of (E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide?
(E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide has a molecular weight of 260.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide is sourced from PubChem (CID 134583710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).