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

C12H20F2N2O — CID 176758049

IUPAC(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-propan-2-ylbut-2-enamide
SMILESC/C=C(\CN1CCC(F)(F)C1)C(=O)NC(C)C
InChIInChI=1S/C12H20F2N2O/c1-4-10(11(17)15-9(2)3)7-16-6-5-12(13,14)8-16/h4,9H,5-8H2,1-3H3,(H,15,17)/b10-4+
InChIKeyGGDMKDDQBUJXEP-ONNFQVAWSA-N
MW246.30 g/mol
LogP1.80
Rot. Bonds4

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

(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-propan-2-ylbut-2-enamide (PubChem CID 176758049) has the molecular formula C12H20F2N2O and a molecular weight of 246.30 g/mol. Its IUPAC name is (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-propan-2-ylbut-2-enamide
PubChem CID176758049
Molecular FormulaC12H20F2N2O
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-propan-2-ylbut-2-enamide
SMILESC/C=C(\CN1CCC(F)(F)C1)C(=O)NC(C)C
InChIInChI=1S/C12H20F2N2O/c1-4-10(11(17)15-9(2)3)7-16-6-5-12(13,14)8-16/h4,9H,5-8H2,1-3H3,(H,15,17)/b10-4+
InChIKeyGGDMKDDQBUJXEP-ONNFQVAWSA-N
XLogP1.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.80
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

(E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide
CID 134301290
(E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide
CID 162375531
(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
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen
CID 168909718
(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
N-tert-butyl-2-[(3,3-difluoropyrrolidin-1-yl)methyl]prop-2-enamide
CID 176757707
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide
CID 176758003
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2,2-dimethylpropyl)prop-2-enamide;molecular hydrogen
CID 177013167
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-methylprop-2-enamide;ethane
CID 177013655

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-propan-2-ylbut-2-enamide (CID 176758049) is (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-propan-2-ylbut-2-enamide is C/C=C(\CN1CCC(F)(F)C1)C(=O)NC(C)C.
What is the InChIKey of (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-propan-2-ylbut-2-enamide?
The InChIKey is GGDMKDDQBUJXEP-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H20F2N2O/c1-4-10(11(17)15-9(2)3)7-16-6-5-12(13,14)8-16/h4,9H,5-8H2,1-3H3,(H,15,17)/b10-4+.
What are the key properties of (E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-propan-2-ylbut-2-enamide?
(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-propan-2-ylbut-2-enamide has a molecular weight of 246.30 g/mol, XLogP of 1.80, 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-propan-2-ylbut-2-enamide is sourced from PubChem (CID 176758049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).