(E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one

C16H17F3N2O3 — CID 118715436

IUPAC(E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2cc3c(c(C(F)(F)F)c2)OCO3)CC1
InChIInChI=1S/C16H17F3N2O3/c1-20-4-6-21(7-5-20)14(22)3-2-11-8-12(16(17,18)19)15-13(9-11)23-10-24-15/h2-3,8-9H,4-7,10H2,1H3/b3-2+
InChIKeyZCGZAKYLHDSUTH-NSCUHMNNSA-N
MW342.32 g/mol
LogP2.22
Rot. Bonds2

About (E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one

(E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one (PubChem CID 118715436) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is (E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one
PubChem CID118715436
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name(E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2cc3c(c(C(F)(F)F)c2)OCO3)CC1
InChIInChI=1S/C16H17F3N2O3/c1-20-4-6-21(7-5-20)14(22)3-2-11-8-12(16(17,18)19)15-13(9-11)23-10-24-15/h2-3,8-9H,4-7,10H2,1H3/b3-2+
InChIKeyZCGZAKYLHDSUTH-NSCUHMNNSA-N
XLogP2.22
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 123498927
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 46564647
(E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 67083971
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 30485299
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 1311669
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
CID 56533967
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 17489474
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 55488008
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 171346732

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one (CID 118715436) is (E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2cc3c(c(C(F)(F)F)c2)OCO3)CC1.
What is the InChIKey of (E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one?
The InChIKey is ZCGZAKYLHDSUTH-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-20-4-6-21(7-5-20)14(22)3-2-11-8-12(16(17,18)19)15-13(9-11)23-10-24-15/h2-3,8-9H,4-7,10H2,1H3/b3-2+.
What are the key properties of (E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one?
(E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one has a molecular weight of 342.32 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 118715436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).