(2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one

C13H18F3NO — CID 15084325

IUPAC(2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one
SMILESCC(C)=C(/C=C/C(=O)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-10(2)11(13(14,15)16)6-7-12(18)17-8-4-3-5-9-17/h6-7H,3-5,8-9H2,1-2H3/b7-6+
InChIKeyXXCWLBHXIUIIER-VOTSOKGWSA-N
MW261.29 g/mol
LogP3.45
Rot. Bonds2

About (2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one

(2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one (PubChem CID 15084325) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is (2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one
PubChem CID15084325
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name(2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one
SMILESCC(C)=C(/C=C/C(=O)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-10(2)11(13(14,15)16)6-7-12(18)17-8-4-3-5-9-17/h6-7H,3-5,8-9H2,1-2H3/b7-6+
InChIKeyXXCWLBHXIUIIER-VOTSOKGWSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one?
The IUPAC name of (2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one (CID 15084325) is (2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one.
What is the SMILES notation for (2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one?
The canonical SMILES for (2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one is CC(C)=C(/C=C/C(=O)N1CCCCC1)C(F)(F)F.
What is the InChIKey of (2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one?
The InChIKey is XXCWLBHXIUIIER-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-10(2)11(13(14,15)16)6-7-12(18)17-8-4-3-5-9-17/h6-7H,3-5,8-9H2,1-2H3/b7-6+.
What are the key properties of (2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one?
(2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one has a molecular weight of 261.29 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methyl-1-piperidin-1-yl-4-(trifluoromethyl)hexa-2,4-dien-1-one is sourced from PubChem (CID 15084325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).