(E)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one

C10H14F3NO — CID 144571727

IUPAC(E)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one
SMILESCC1CCCN(C(=O)/C=C/C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO/c1-8-3-2-6-14(7-8)9(15)4-5-10(11,12)13/h4-5,8H,2-3,6-7H2,1H3/b5-4+
InChIKeyOYWICUQFXYXUCE-SNAWJCMRSA-N
MW221.22 g/mol
LogP2.36
Rot. Bonds1

About (E)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one

(E)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one (PubChem CID 144571727) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one
PubChem CID144571727
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name(E)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one
SMILESCC1CCCN(C(=O)/C=C/C(F)(F)F)C1
InChIInChI=1S/C10H14F3NO/c1-8-3-2-6-14(7-8)9(15)4-5-10(11,12)13/h4-5,8H,2-3,6-7H2,1H3/b5-4+
InChIKeyOYWICUQFXYXUCE-SNAWJCMRSA-N
XLogP2.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one (CID 144571727) is (E)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one is CC1CCCN(C(=O)/C=C/C(F)(F)F)C1.
What is the InChIKey of (E)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
The InChIKey is OYWICUQFXYXUCE-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-8-3-2-6-14(7-8)9(15)4-5-10(11,12)13/h4-5,8H,2-3,6-7H2,1H3/b5-4+.
What are the key properties of (E)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
(E)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one has a molecular weight of 221.22 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 144571727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).