2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide

C13H22F2N2O — CID 176757604

IUPAC2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide
SMILESC=C(CN1CCC(F)(F)C1)C(=O)NCC(C)(C)C
InChIInChI=1S/C13H22F2N2O/c1-10(11(18)16-8-12(2,3)4)7-17-6-5-13(14,15)9-17/h1,5-9H2,2-4H3,(H,16,18)
InChIKeyAYDKVDKSVNYCBD-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.05
Rot. Bonds4

About 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide

2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide (PubChem CID 176757604) has the molecular formula C13H22F2N2O and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide.

Molecular Properties

Compound Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide
PubChem CID176757604
Molecular FormulaC13H22F2N2O
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide
SMILESC=C(CN1CCC(F)(F)C1)C(=O)NCC(C)(C)C
InChIInChI=1S/C13H22F2N2O/c1-10(11(18)16-8-12(2,3)4)7-17-6-5-13(14,15)9-17/h1,5-9H2,2-4H3,(H,16,18)
InChIKeyAYDKVDKSVNYCBD-UHFFFAOYSA-N
XLogP2.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
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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Related Compounds

N-methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enamide
CID 172624010
N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide
CID 176757707
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide
CID 176757841
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide
CID 176758003
(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-propan-2-ylbut-2-enamide
CID 176758049
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen
CID 177013167
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-propylprop-2-enamide
CID 177013560
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-methylprop-2-enamide;ethane
CID 177013655
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-methylprop-2-enamide
CID 177013656
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylprop-2-enamide;ethane
CID 177014372
(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide
CID 177014715
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen
CID 177014845

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide?
The IUPAC name of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide (CID 176757604) is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide.
What is the SMILES notation for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide?
The canonical SMILES for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide is C=C(CN1CCC(F)(F)C1)C(=O)NCC(C)(C)C.
What is the InChIKey of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide?
The InChIKey is AYDKVDKSVNYCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O/c1-10(11(18)16-8-12(2,3)4)7-17-6-5-13(14,15)9-17/h1,5-9H2,2-4H3,(H,16,18).
What are the key properties of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide?
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide has a molecular weight of 260.33 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-(2,2-dimethylpropyl)prop-2-enamide is sourced from PubChem (CID 176757604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).