3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one

C9H13F4NO — CID 130663038

IUPAC3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one
SMILESCC(C)C(=O)CN1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C9H13F4NO/c1-6(2)7(15)3-14-4-8(10,11)9(12,13)5-14/h6H,3-5H2,1-2H3
InChIKeyMJUFRHKSJIIKCN-UHFFFAOYSA-N
MW227.20 g/mol
LogP1.80
Rot. Bonds3

About 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one

3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one (PubChem CID 130663038) has the molecular formula C9H13F4NO and a molecular weight of 227.20 g/mol. Its IUPAC name is 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one
PubChem CID130663038
Molecular FormulaC9H13F4NO
Molecular Weight227.20 g/mol
Exact Mass227.09
IUPAC Name3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one
SMILESCC(C)C(=O)CN1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C9H13F4NO/c1-6(2)7(15)3-14-4-8(10,11)9(12,13)5-14/h6H,3-5H2,1-2H3
InChIKeyMJUFRHKSJIIKCN-UHFFFAOYSA-N
XLogP1.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one (CID 130663038) is 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one is CC(C)C(=O)CN1CC(F)(F)C(F)(F)C1.
What is the InChIKey of 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one?
The InChIKey is MJUFRHKSJIIKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4NO/c1-6(2)7(15)3-14-4-8(10,11)9(12,13)5-14/h6H,3-5H2,1-2H3.
What are the key properties of 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one?
3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one has a molecular weight of 227.20 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one is sourced from PubChem (CID 130663038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).