(E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C17H20F3NO — CID 134028254

IUPAC(E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCCC1CCCCN1C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO/c1-2-15-8-3-4-11-21(15)16(22)10-9-13-6-5-7-14(12-13)17(18,19)20/h5-7,9-10,12,15H,2-4,8,11H2,1H3/b10-9+
InChIKeyKTTQBHDANHLVIR-MDZDMXLPSA-N
MW311.35 g/mol
LogP4.51
Rot. Bonds3

About (E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 134028254) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is (E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID134028254
Molecular FormulaC17H20F3NO
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name(E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCCC1CCCCN1C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO/c1-2-15-8-3-4-11-21(15)16(22)10-9-13-6-5-7-14(12-13)17(18,19)20/h5-7,9-10,12,15H,2-4,8,11H2,1H3/b10-9+
InChIKeyKTTQBHDANHLVIR-MDZDMXLPSA-N
XLogP4.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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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Related Compounds

(E)-3-(3-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)prop-2-en-1-one
CID 113290869
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-ethylpiperidin-1-yl]prop-2-en-1-one
CID 692638
(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 55566732
N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 31999391
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144
(E)-1-(2-ethylpiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 6048868
(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 46636836
1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 69361115
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
4-(2-ethylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 113188642
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 134028254) is (E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is CCC1CCCCN1C(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is KTTQBHDANHLVIR-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H20F3NO/c1-2-15-8-3-4-11-21(15)16(22)10-9-13-6-5-7-14(12-13)17(18,19)20/h5-7,9-10,12,15H,2-4,8,11H2,1H3/b10-9+.
What are the key properties of (E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 311.35 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 134028254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).