(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide

C8H12F2N2O — CID 162736741

IUPAC(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide
SMILESNC(=O)/C=C/CN1CCC(F)(F)C1
InChIInChI=1S/C8H12F2N2O/c9-8(10)3-5-12(6-8)4-1-2-7(11)13/h1-2H,3-6H2,(H2,11,13)/b2-1+
InChIKeyRMNGDEGWVHTAEP-OWOJBTEDSA-N
MW190.19 g/mol
LogP0.37
Rot. Bonds3

About (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide

(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide (PubChem CID 162736741) has the molecular formula C8H12F2N2O and a molecular weight of 190.19 g/mol. Its IUPAC name is (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide
PubChem CID162736741
Molecular FormulaC8H12F2N2O
Molecular Weight190.19 g/mol
Exact Mass190.09
IUPAC Name(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide
SMILESNC(=O)/C=C/CN1CCC(F)(F)C1
InChIInChI=1S/C8H12F2N2O/c9-8(10)3-5-12(6-8)4-1-2-7(11)13/h1-2H,3-6H2,(H2,11,13)/b2-1+
InChIKeyRMNGDEGWVHTAEP-OWOJBTEDSA-N
XLogP0.37
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.37
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-(3,3-difluoropyrrolidin-1-yl)but-2-enamide?
The IUPAC name of (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide (CID 162736741) is (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide?
The canonical SMILES for (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide is NC(=O)/C=C/CN1CCC(F)(F)C1.
What is the InChIKey of (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide?
The InChIKey is RMNGDEGWVHTAEP-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H12F2N2O/c9-8(10)3-5-12(6-8)4-1-2-7(11)13/h1-2H,3-6H2,(H2,11,13)/b2-1+.
What are the key properties of (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide?
(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide has a molecular weight of 190.19 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide is sourced from PubChem (CID 162736741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).