(E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one

C11H15F4NO — CID 135183216

IUPAC(E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C11H15F4NO/c1-8(2)9(17)4-3-5-16-6-10(12,13)11(14,15)7-16/h3-4,8H,5-7H2,1-2H3/b4-3+
InChIKeyXQVANRZAPUIXTB-ONEGZZNKSA-N
MW253.24 g/mol
LogP2.35
Rot. Bonds4

About (E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one

(E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one (PubChem CID 135183216) has the molecular formula C11H15F4NO and a molecular weight of 253.24 g/mol. Its IUPAC name is (E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one.

Molecular Properties

Compound Name(E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one
PubChem CID135183216
Molecular FormulaC11H15F4NO
Molecular Weight253.24 g/mol
Exact Mass253.11
IUPAC Name(E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C11H15F4NO/c1-8(2)9(17)4-3-5-16-6-10(12,13)11(14,15)7-16/h3-4,8H,5-7H2,1-2H3/b4-3+
InChIKeyXQVANRZAPUIXTB-ONEGZZNKSA-N
XLogP2.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one?
The IUPAC name of (E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one (CID 135183216) is (E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one.
What is the SMILES notation for (E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one?
The canonical SMILES for (E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one is CC(C)C(=O)/C=C/CN1CC(F)(F)C(F)(F)C1.
What is the InChIKey of (E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one?
The InChIKey is XQVANRZAPUIXTB-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H15F4NO/c1-8(2)9(17)4-3-5-16-6-10(12,13)11(14,15)7-16/h3-4,8H,5-7H2,1-2H3/b4-3+.
What are the key properties of (E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one?
(E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one has a molecular weight of 253.24 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one is sourced from PubChem (CID 135183216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).