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

C11H22F2N2O — CID 162375667

IUPAC(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbut-2-enamide;ethane;molecular hydrogen
SMILESCC.CNC(=O)/C=C/CN1CCC(F)(F)C1.[H][H]
InChIInChI=1S/C9H14F2N2O.C2H6.H2/c1-12-8(14)3-2-5-13-6-4-9(10,11)7-13;1-2;/h2-3H,4-7H2,1H3,(H,12,14);1-2H3;1H/b3-2+;;
InChIKeyXHHAEIPRJZLGMO-WTVBWJGASA-N
MW236.31 g/mol
LogP1.90
Rot. Bonds3

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

(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbut-2-enamide;ethane;molecular hydrogen (PubChem CID 162375667) has the molecular formula C11H22F2N2O and a molecular weight of 236.31 g/mol. Its IUPAC name is (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbut-2-enamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbut-2-enamide;ethane;molecular hydrogen
PubChem CID162375667
Molecular FormulaC11H22F2N2O
Molecular Weight236.31 g/mol
Exact Mass236.17
IUPAC Name(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbut-2-enamide;ethane;molecular hydrogen
SMILESCC.CNC(=O)/C=C/CN1CCC(F)(F)C1.[H][H]
InChIInChI=1S/C9H14F2N2O.C2H6.H2/c1-12-8(14)3-2-5-13-6-4-9(10,11)7-13;1-2;/h2-3H,4-7H2,1H3,(H,12,14);1-2H3;1H/b3-2+;;
InChIKeyXHHAEIPRJZLGMO-WTVBWJGASA-N
XLogP1.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.90
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-methylbut-2-enamide;ethane;molecular hydrogen?
The IUPAC name of (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbut-2-enamide;ethane;molecular hydrogen (CID 162375667) is (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbut-2-enamide;ethane;molecular hydrogen.
What is the SMILES notation for (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbut-2-enamide;ethane;molecular hydrogen?
The canonical SMILES for (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbut-2-enamide;ethane;molecular hydrogen is CC.CNC(=O)/C=C/CN1CCC(F)(F)C1.[H][H].
What is the InChIKey of (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbut-2-enamide;ethane;molecular hydrogen?
The InChIKey is XHHAEIPRJZLGMO-WTVBWJGASA-N. The full InChI is InChI=1S/C9H14F2N2O.C2H6.H2/c1-12-8(14)3-2-5-13-6-4-9(10,11)7-13;1-2;/h2-3H,4-7H2,1H3,(H,12,14);1-2H3;1H/b3-2+;;.
What are the key properties of (E)-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbut-2-enamide;ethane;molecular hydrogen?
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbut-2-enamide;ethane;molecular hydrogen has a molecular weight of 236.31 g/mol, XLogP of 1.90, 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)-N-methylbut-2-enamide;ethane;molecular hydrogen is sourced from PubChem (CID 162375667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).