1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one

C17H21F3N2O2 — CID 111487178

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESCC(=CC(=O)N1CCN(CCO)CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H21F3N2O2/c1-13(14-4-2-3-5-15(14)17(18,19)20)12-16(24)22-8-6-21(7-9-22)10-11-23/h2-5,12,23H,6-11H2,1H3
InChIKeyBPNVDJDQNQVMIB-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.25
Rot. Bonds4

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one

1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one (PubChem CID 111487178) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one
PubChem CID111487178
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESCC(=CC(=O)N1CCN(CCO)CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H21F3N2O2/c1-13(14-4-2-3-5-15(14)17(18,19)20)12-16(24)22-8-6-21(7-9-22)10-11-23/h2-5,12,23H,6-11H2,1H3
InChIKeyBPNVDJDQNQVMIB-UHFFFAOYSA-N
XLogP2.25
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-en-1-one
CID 110903828
(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one
CID 75408066
2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid
CID 126771960
1-[2-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carbonyl]phenyl]ethanone
CID 59382207
methyl 4-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]piperazine-1-carboxylate;hydrochloride
CID 71782884
(E)-N-cyclopropyl-3-[2-(trifluoromethyl)phenyl]but-2-enamide
CID 67893783
1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547592
N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]acetamide
CID 154499668
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 66953178
2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone
CID 19004319

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one (CID 111487178) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one is CC(=CC(=O)N1CCN(CCO)CC1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one?
The InChIKey is BPNVDJDQNQVMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-13(14-4-2-3-5-15(14)17(18,19)20)12-16(24)22-8-6-21(7-9-22)10-11-23/h2-5,12,23H,6-11H2,1H3.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one?
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one has a molecular weight of 342.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one is sourced from PubChem (CID 111487178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).