(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen

C11H20F2N2O — CID 168909718

IUPAC(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen
SMILESCC(C)NC(=O)/C=C/CN1CCC(F)(F)C1.[H][H]
InChIInChI=1S/C11H18F2N2O.H2/c1-9(2)14-10(16)4-3-6-15-7-5-11(12,13)8-15;/h3-4,9H,5-8H2,1-2H3,(H,14,16);1H/b4-3+;
InChIKeyKDTUZKQHZLUHOI-BJILWQEISA-N
MW234.29 g/mol
LogP1.65
Rot. Bonds4

About (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen

(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen (PubChem CID 168909718) has the molecular formula C11H20F2N2O and a molecular weight of 234.29 g/mol. Its IUPAC name is (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen.

Molecular Properties

Compound Name(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen
PubChem CID168909718
Molecular FormulaC11H20F2N2O
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Name(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen
SMILESCC(C)NC(=O)/C=C/CN1CCC(F)(F)C1.[H][H]
InChIInChI=1S/C11H18F2N2O.H2/c1-9(2)14-10(16)4-3-6-15-7-5-11(12,13)8-15;/h3-4,9H,5-8H2,1-2H3,(H,14,16);1H/b4-3+;
InChIKeyKDTUZKQHZLUHOI-BJILWQEISA-N
XLogP1.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.65
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)-N-propan-2-ylbut-2-enamide;molecular hydrogen?
The IUPAC name of (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen (CID 168909718) is (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen.
What is the SMILES notation for (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen?
The canonical SMILES for (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen is CC(C)NC(=O)/C=C/CN1CCC(F)(F)C1.[H][H].
What is the InChIKey of (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen?
The InChIKey is KDTUZKQHZLUHOI-BJILWQEISA-N. The full InChI is InChI=1S/C11H18F2N2O.H2/c1-9(2)14-10(16)4-3-6-15-7-5-11(12,13)8-15;/h3-4,9H,5-8H2,1-2H3,(H,14,16);1H/b4-3+;.
What are the key properties of (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen?
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen has a molecular weight of 234.29 g/mol, XLogP of 1.65, 4 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)-N-propan-2-ylbut-2-enamide;molecular hydrogen is sourced from PubChem (CID 168909718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).