(E)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C17H20F3NO — CID 6447866

IUPAC(E)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC1CCCC(C)N1C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO/c1-12-4-3-5-13(2)21(12)16(22)11-8-14-6-9-15(10-7-14)17(18,19)20/h6-13H,3-5H2,1-2H3/b11-8+
InChIKeyZJQBYYSYRCUAFT-DHZHZOJOSA-N
MW311.35 g/mol
LogP4.51
Rot. Bonds2

About (E)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 6447866) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is (E)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID6447866
Molecular FormulaC17H20F3NO
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name(E)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC1CCCC(C)N1C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO/c1-12-4-3-5-13(2)21(12)16(22)11-8-14-6-9-15(10-7-14)17(18,19)20/h6-13H,3-5H2,1-2H3/b11-8+
InChIKeyZJQBYYSYRCUAFT-DHZHZOJOSA-N
XLogP4.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.51
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)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 6447866) is (E)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is CC1CCCC(C)N1C(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is ZJQBYYSYRCUAFT-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H20F3NO/c1-12-4-3-5-13(2)21(12)16(22)11-8-14-6-9-15(10-7-14)17(18,19)20/h6-13H,3-5H2,1-2H3/b11-8+.
What are the key properties of (E)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 311.35 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-dimethylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6447866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).