(E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one

C14H15F3N2O2 — CID 167899122

IUPAC(E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)21-12-4-2-1-3-11(12)5-6-13(20)19-9-7-18-8-10-19/h1-6,18H,7-10H2/b6-5+
InChIKeyQGQCNVGUMAIROQ-AATRIKPKSA-N
MW300.28 g/mol
LogP2.03
Rot. Bonds3

About (E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 167899122) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is (E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID167899122
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name(E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1OC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)21-12-4-2-1-3-11(12)5-6-13(20)19-9-7-18-8-10-19/h1-6,18H,7-10H2/b6-5+
InChIKeyQGQCNVGUMAIROQ-AATRIKPKSA-N
XLogP2.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.03
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

(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 55616861
(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 110026560
3-[1-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46546864
4,4-dimethyl-3-[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 170696041
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(3R,6R)-6-methyl-1-[(Z)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxamide
CID 100849386
1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
CID 76931953
(E)-1-piperidin-1-yl-3-[5-[2-(trifluoromethoxy)phenyl]furan-2-yl]prop-2-en-1-one
CID 59149603
2,2,2-trifluoro-N-[1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 108933035
(E)-3-(2,4-dichlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39286283
(E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
CID 171527798

Frequently Asked Questions

What is the IUPAC name of (E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 167899122) is (E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1OC(F)(F)F)N1CCNCC1.
What is the InChIKey of (E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is QGQCNVGUMAIROQ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c15-14(16,17)21-12-4-2-1-3-11(12)5-6-13(20)19-9-7-18-8-10-19/h1-6,18H,7-10H2/b6-5+.
What are the key properties of (E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 300.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 167899122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).