(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide

C11H18F2N2O — CID 177014715

IUPAC(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide
SMILESC/C=C(\CN1CCC(F)(F)C1)C(=O)NCC
InChIInChI=1S/C11H18F2N2O/c1-3-9(10(16)14-4-2)7-15-6-5-11(12,13)8-15/h3H,4-8H2,1-2H3,(H,14,16)/b9-3+
InChIKeyOUJVZJIZPWVLBA-YCRREMRBSA-N
MW232.27 g/mol
LogP1.41
Rot. Bonds4

About (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide

(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide (PubChem CID 177014715) has the molecular formula C11H18F2N2O and a molecular weight of 232.27 g/mol. Its IUPAC name is (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide.

Molecular Properties

Compound Name(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide
PubChem CID177014715
Molecular FormulaC11H18F2N2O
Molecular Weight232.27 g/mol
Exact Mass232.14
IUPAC Name(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide
SMILESC/C=C(\CN1CCC(F)(F)C1)C(=O)NCC
InChIInChI=1S/C11H18F2N2O/c1-3-9(10(16)14-4-2)7-15-6-5-11(12,13)8-15/h3H,4-8H2,1-2H3,(H,14,16)/b9-3+
InChIKeyOUJVZJIZPWVLBA-YCRREMRBSA-N
XLogP1.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 51.41
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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Related Compounds

2-methyl-N-(3-pyrrolidin-1-ylpropyl)pent-2-enamide
CID 72156044
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbut-2-enamide
CID 124118360
(E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide
CID 134301290
(E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide
CID 138658289
(E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen
CID 162375538
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbut-2-enamide;ethane;molecular hydrogen
CID 162375667
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide
CID 162376097
(2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide
CID 166810685
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen
CID 168909718
(E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)but-2-enamide
CID 169969465
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethylbut-2-enamide
CID 169969466
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide
CID 176757604

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide?
The IUPAC name of (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide (CID 177014715) is (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide.
What is the SMILES notation for (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide?
The canonical SMILES for (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide is C/C=C(\CN1CCC(F)(F)C1)C(=O)NCC.
What is the InChIKey of (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide?
The InChIKey is OUJVZJIZPWVLBA-YCRREMRBSA-N. The full InChI is InChI=1S/C11H18F2N2O/c1-3-9(10(16)14-4-2)7-15-6-5-11(12,13)8-15/h3H,4-8H2,1-2H3,(H,14,16)/b9-3+.
What are the key properties of (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide?
(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide has a molecular weight of 232.27 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide is sourced from PubChem (CID 177014715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).