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

C12H18F3NO — CID 135165476

IUPAC(E)-2-methyl-6-(3,3,4-trifluoro-4-methylpyrrolidin-1-yl)hex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CC(C)(F)C(F)(F)C1
InChIInChI=1S/C12H18F3NO/c1-9(2)10(17)5-4-6-16-7-11(3,13)12(14,15)8-16/h4-5,9H,6-8H2,1-3H3/b5-4+
InChIKeyMWEPKXJUUQTKSC-SNAWJCMRSA-N
MW249.28 g/mol
LogP2.45
Rot. Bonds4

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

(E)-2-methyl-6-(3,3,4-trifluoro-4-methylpyrrolidin-1-yl)hex-4-en-3-one (PubChem CID 135165476) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is (E)-2-methyl-6-(3,3,4-trifluoro-4-methylpyrrolidin-1-yl)hex-4-en-3-one.

Molecular Properties

Compound Name(E)-2-methyl-6-(3,3,4-trifluoro-4-methylpyrrolidin-1-yl)hex-4-en-3-one
PubChem CID135165476
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name(E)-2-methyl-6-(3,3,4-trifluoro-4-methylpyrrolidin-1-yl)hex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CC(C)(F)C(F)(F)C1
InChIInChI=1S/C12H18F3NO/c1-9(2)10(17)5-4-6-16-7-11(3,13)12(14,15)8-16/h4-5,9H,6-8H2,1-3H3/b5-4+
InChIKeyMWEPKXJUUQTKSC-SNAWJCMRSA-N
XLogP2.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-6-(3,3,4-trifluoro-4-methylpyrrolidin-1-yl)hex-4-en-3-one?
The IUPAC name of (E)-2-methyl-6-(3,3,4-trifluoro-4-methylpyrrolidin-1-yl)hex-4-en-3-one (CID 135165476) is (E)-2-methyl-6-(3,3,4-trifluoro-4-methylpyrrolidin-1-yl)hex-4-en-3-one.
What is the SMILES notation for (E)-2-methyl-6-(3,3,4-trifluoro-4-methylpyrrolidin-1-yl)hex-4-en-3-one?
The canonical SMILES for (E)-2-methyl-6-(3,3,4-trifluoro-4-methylpyrrolidin-1-yl)hex-4-en-3-one is CC(C)C(=O)/C=C/CN1CC(C)(F)C(F)(F)C1.
What is the InChIKey of (E)-2-methyl-6-(3,3,4-trifluoro-4-methylpyrrolidin-1-yl)hex-4-en-3-one?
The InChIKey is MWEPKXJUUQTKSC-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-9(2)10(17)5-4-6-16-7-11(3,13)12(14,15)8-16/h4-5,9H,6-8H2,1-3H3/b5-4+.
What are the key properties of (E)-2-methyl-6-(3,3,4-trifluoro-4-methylpyrrolidin-1-yl)hex-4-en-3-one?
(E)-2-methyl-6-(3,3,4-trifluoro-4-methylpyrrolidin-1-yl)hex-4-en-3-one has a molecular weight of 249.28 g/mol, XLogP of 2.45, 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-trifluoro-4-methylpyrrolidin-1-yl)hex-4-en-3-one is sourced from PubChem (CID 135165476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).