1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one

C11H16F2N2O — CID 145287333

IUPAC1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2CCC(F)(F)C2)C1
InChIInChI=1S/C11H16F2N2O/c1-2-10(16)14-5-3-9(7-14)15-6-4-11(12,13)8-15/h2,9H,1,3-8H2
InChIKeyFDTBPDVUNAHMTK-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.11
Rot. Bonds2

About 1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one

1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 145287333) has the molecular formula C11H16F2N2O and a molecular weight of 230.26 g/mol. Its IUPAC name is 1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID145287333
Molecular FormulaC11H16F2N2O
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2CCC(F)(F)C2)C1
InChIInChI=1S/C11H16F2N2O/c1-2-10(16)14-5-3-9(7-14)15-6-4-11(12,13)8-15/h2,9H,1,3-8H2
InChIKeyFDTBPDVUNAHMTK-UHFFFAOYSA-N
XLogP1.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.11
H-Bond Donors ≤ 50
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 1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 145287333) is 1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N2CCC(F)(F)C2)C1.
What is the InChIKey of 1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is FDTBPDVUNAHMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O/c1-2-10(16)14-5-3-9(7-14)15-6-4-11(12,13)8-15/h2,9H,1,3-8H2.
What are the key properties of 1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 230.26 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145287333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).