1,4-bis(fluoromethyl)pyrrolidin-2-one

C6H9F2NO — CID 67255470

IUPAC1,4-bis(fluoromethyl)pyrrolidin-2-one
SMILESO=C1CC(CF)CN1CF
InChIInChI=1S/C6H9F2NO/c7-2-5-1-6(10)9(3-5)4-8/h5H,1-4H2
InChIKeyZAGZAIUVJFKSTN-UHFFFAOYSA-N
MW149.14 g/mol
LogP0.73
Rot. Bonds2

About 1,4-bis(fluoromethyl)pyrrolidin-2-one

1,4-bis(fluoromethyl)pyrrolidin-2-one (PubChem CID 67255470) has the molecular formula C6H9F2NO and a molecular weight of 149.14 g/mol. Its IUPAC name is 1,4-bis(fluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1,4-bis(fluoromethyl)pyrrolidin-2-one
PubChem CID67255470
Molecular FormulaC6H9F2NO
Molecular Weight149.14 g/mol
Exact Mass149.07
IUPAC Name1,4-bis(fluoromethyl)pyrrolidin-2-one
SMILESO=C1CC(CF)CN1CF
InChIInChI=1S/C6H9F2NO/c7-2-5-1-6(10)9(3-5)4-8/h5H,1-4H2
InChIKeyZAGZAIUVJFKSTN-UHFFFAOYSA-N
XLogP0.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.14
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(fluoromethyl)pyrrolidin-2-one?
The IUPAC name of 1,4-bis(fluoromethyl)pyrrolidin-2-one (CID 67255470) is 1,4-bis(fluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1,4-bis(fluoromethyl)pyrrolidin-2-one?
The canonical SMILES for 1,4-bis(fluoromethyl)pyrrolidin-2-one is O=C1CC(CF)CN1CF.
What is the InChIKey of 1,4-bis(fluoromethyl)pyrrolidin-2-one?
The InChIKey is ZAGZAIUVJFKSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO/c7-2-5-1-6(10)9(3-5)4-8/h5H,1-4H2.
What are the key properties of 1,4-bis(fluoromethyl)pyrrolidin-2-one?
1,4-bis(fluoromethyl)pyrrolidin-2-one has a molecular weight of 149.14 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(fluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 67255470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).