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

C9H11F4NO — CID 130624471

IUPAC3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C9H11F4NO/c1-6(2)3-7(15)14-4-8(10,11)9(12,13)5-14/h3H,4-5H2,1-2H3
InChIKeySUMZRCJAASCLIF-UHFFFAOYSA-N
MW225.18 g/mol
LogP2.07
Rot. Bonds1

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

3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)but-2-en-1-one (PubChem CID 130624471) has the molecular formula C9H11F4NO and a molecular weight of 225.18 g/mol. Its IUPAC name is 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)but-2-en-1-one
PubChem CID130624471
Molecular FormulaC9H11F4NO
Molecular Weight225.18 g/mol
Exact Mass225.08
IUPAC Name3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C9H11F4NO/c1-6(2)3-7(15)14-4-8(10,11)9(12,13)5-14/h3H,4-5H2,1-2H3
InChIKeySUMZRCJAASCLIF-UHFFFAOYSA-N
XLogP2.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one
CID 130698703
2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone
CID 130681510
methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate
CID 126987071
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 131124072
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylbut-2-en-1-one
CID 52520989
1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one
CID 130157704
3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one
CID 127125189
1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one
CID 28881262
bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride
CID 158386943
2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid
CID 78980454
(2S)-2-amino-3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-1-one
CID 87843578
1-(3-aminopiperidin-1-yl)-3-methylbut-2-en-1-one
CID 61295908

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)but-2-en-1-one (CID 130624471) is 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)but-2-en-1-one is CC(C)=CC(=O)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)but-2-en-1-one?
The InChIKey is SUMZRCJAASCLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4NO/c1-6(2)3-7(15)14-4-8(10,11)9(12,13)5-14/h3H,4-5H2,1-2H3.
What are the key properties of 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)but-2-en-1-one?
3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)but-2-en-1-one has a molecular weight of 225.18 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 130624471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).