1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one

C7H9F2NO — CID 165463971

IUPAC1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@H]1CC(F)(F)CN1
InChIInChI=1S/C7H9F2NO/c1-2-6(11)5-3-7(8,9)4-10-5/h2,5,10H,1,3-4H2/t5-/m1/s1
InChIKeyLGTXXQKHIGQEBQ-RXMQYKEDSA-N
MW161.15 g/mol
LogP0.74
Rot. Bonds2

About 1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one

1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one (PubChem CID 165463971) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one
PubChem CID165463971
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@H]1CC(F)(F)CN1
InChIInChI=1S/C7H9F2NO/c1-2-6(11)5-3-7(8,9)4-10-5/h2,5,10H,1,3-4H2/t5-/m1/s1
InChIKeyLGTXXQKHIGQEBQ-RXMQYKEDSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 50.74
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 1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one (CID 165463971) is 1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one is C=CC(=O)[C@H]1CC(F)(F)CN1.
What is the InChIKey of 1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one?
The InChIKey is LGTXXQKHIGQEBQ-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H9F2NO/c1-2-6(11)5-3-7(8,9)4-10-5/h2,5,10H,1,3-4H2/t5-/m1/s1.
What are the key properties of 1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one?
1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one has a molecular weight of 161.15 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4,4-difluoropyrrolidin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 165463971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).