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

C12H20F2N2O — CID 176758003

IUPAC2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide
SMILESC=C(CN1CCC(F)(F)C1)C(=O)NCC(C)C
InChIInChI=1S/C12H20F2N2O/c1-9(2)6-15-11(17)10(3)7-16-5-4-12(13,14)8-16/h9H,3-8H2,1-2H3,(H,15,17)
InChIKeyDLYQOWLLLHAWRQ-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.66
Rot. Bonds5

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

2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide (PubChem CID 176758003) has the molecular formula C12H20F2N2O and a molecular weight of 246.30 g/mol. Its IUPAC name is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide
PubChem CID176758003
Molecular FormulaC12H20F2N2O
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide
SMILESC=C(CN1CCC(F)(F)C1)C(=O)NCC(C)C
InChIInChI=1S/C12H20F2N2O/c1-9(2)6-15-11(17)10(3)7-16-5-4-12(13,14)8-16/h9H,3-8H2,1-2H3,(H,15,17)
InChIKeyDLYQOWLLLHAWRQ-UHFFFAOYSA-N
XLogP1.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.66
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-(2-methylpropyl)prop-2-enamide?
The IUPAC name of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide (CID 176758003) is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide is C=C(CN1CCC(F)(F)C1)C(=O)NCC(C)C.
What is the InChIKey of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is DLYQOWLLLHAWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O/c1-9(2)6-15-11(17)10(3)7-16-5-4-12(13,14)8-16/h9H,3-8H2,1-2H3,(H,15,17).
What are the key properties of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide?
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 246.30 g/mol, XLogP of 1.66, 5 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-methylpropyl)prop-2-enamide is sourced from PubChem (CID 176758003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).