1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one

C13H21F3N2O — CID 155794372

IUPAC1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)(C)C)CC1CC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-5-11(19)18-7-6-17(12(2,3)4)9-10(18)8-13(14,15)16/h5,10H,1,6-9H2,2-4H3
InChIKeyTYEDOVLUHXBQPG-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.44
Rot. Bonds2

About 1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 155794372) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID155794372
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)(C)C)CC1CC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-5-11(19)18-7-6-17(12(2,3)4)9-10(18)8-13(14,15)16/h5,10H,1,6-9H2,2-4H3
InChIKeyTYEDOVLUHXBQPG-UHFFFAOYSA-N
XLogP2.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 155325541
2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile
CID 155793920
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 80504839
1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one
CID 167152312
tert-butyl 4-tert-butyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carboxylate
CID 53419941
methyl 4-tert-butyl-2-(hydroxymethyl)piperazine-1-carboxylate
CID 58311600
1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 167772125
1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one
CID 90440165
1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 155325540
tert-butyl 2-(hydroxymethyl)-4-prop-2-enoylpiperazine-1-carboxylate
CID 175251885
1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115316297
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one (CID 155794372) is 1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(C)(C)C)CC1CC(F)(F)F.
What is the InChIKey of 1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is TYEDOVLUHXBQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-5-11(19)18-7-6-17(12(2,3)4)9-10(18)8-13(14,15)16/h5,10H,1,6-9H2,2-4H3.
What are the key properties of 1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one?
1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 278.32 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-2-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155794372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).