3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one

C6H8F3NO — CID 67254743

IUPAC3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one
SMILESO=C1C(C(F)F)CCN1CF
InChIInChI=1S/C6H8F3NO/c7-3-10-2-1-4(5(8)9)6(10)11/h4-5H,1-3H2
InChIKeyYDCMNWQVJKURQH-UHFFFAOYSA-N
MW167.13 g/mol
LogP1.03
Rot. Bonds2

About 3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one

3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one (PubChem CID 67254743) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one
PubChem CID67254743
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one
SMILESO=C1C(C(F)F)CCN1CF
InChIInChI=1S/C6H8F3NO/c7-3-10-2-1-4(5(8)9)6(10)11/h4-5H,1-3H2
InChIKeyYDCMNWQVJKURQH-UHFFFAOYSA-N
XLogP1.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 51.03
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 3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one?
The IUPAC name of 3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one (CID 67254743) is 3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one?
The canonical SMILES for 3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one is O=C1C(C(F)F)CCN1CF.
What is the InChIKey of 3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one?
The InChIKey is YDCMNWQVJKURQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c7-3-10-2-1-4(5(8)9)6(10)11/h4-5H,1-3H2.
What are the key properties of 3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one?
3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one has a molecular weight of 167.13 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(fluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 67254743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).