2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane

C12H22F2N2O — CID 177014372

IUPAC2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane
SMILESC=C(CN1CCC(F)(F)C1)C(=O)NCC.CC
InChIInChI=1S/C10H16F2N2O.C2H6/c1-3-13-9(15)8(2)6-14-5-4-10(11,12)7-14;1-2/h2-7H2,1H3,(H,13,15);1-2H3
InChIKeyZABHERXOMFCDDB-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.05
Rot. Bonds4

About 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane

2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane (PubChem CID 177014372) has the molecular formula C12H22F2N2O and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane.

Molecular Properties

Compound Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane
PubChem CID177014372
Molecular FormulaC12H22F2N2O
Molecular Weight248.32 g/mol
Exact Mass248.17
IUPAC Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane
SMILESC=C(CN1CCC(F)(F)C1)C(=O)NCC.CC
InChIInChI=1S/C10H16F2N2O.C2H6/c1-3-13-9(15)8(2)6-14-5-4-10(11,12)7-14;1-2/h2-7H2,1H3,(H,13,15);1-2H3
InChIKeyZABHERXOMFCDDB-UHFFFAOYSA-N
XLogP2.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.05
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 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane?
The IUPAC name of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane (CID 177014372) is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane.
What is the SMILES notation for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane?
The canonical SMILES for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane is C=C(CN1CCC(F)(F)C1)C(=O)NCC.CC.
What is the InChIKey of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane?
The InChIKey is ZABHERXOMFCDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2O.C2H6/c1-3-13-9(15)8(2)6-14-5-4-10(11,12)7-14;1-2/h2-7H2,1H3,(H,13,15);1-2H3.
What are the key properties of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane?
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane has a molecular weight of 248.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane is sourced from PubChem (CID 177014372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).