(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one

C15H14ClF3N2O2 — CID 108932482

IUPAC(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H14ClF3N2O2/c16-12-3-1-2-11(10-12)4-5-13(22)20-6-8-21(9-7-20)14(23)15(17,18)19/h1-5,10H,6-9H2/b5-4+
InChIKeyFNDVCQJHOQAYCW-SNAWJCMRSA-N
MW346.74 g/mol
LogP2.59
Rot. Bonds2

About (E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 108932482) has the molecular formula C15H14ClF3N2O2 and a molecular weight of 346.74 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID108932482
Molecular FormulaC15H14ClF3N2O2
Molecular Weight346.74 g/mol
Exact Mass346.07
IUPAC Name(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H14ClF3N2O2/c16-12-3-1-2-11(10-12)4-5-13(22)20-6-8-21(9-7-20)14(23)15(17,18)19/h1-5,10H,6-9H2/b5-4+
InChIKeyFNDVCQJHOQAYCW-SNAWJCMRSA-N
XLogP2.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 52.59
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

(E)-3-phenyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108567613
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 69457330
N-[[1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932911
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 8504187
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 8504186
(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9228502
(E)-3-(3-chlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]prop-2-en-1-one
CID 6058638
(E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 108764104

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one (CID 108932482) is (E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FNDVCQJHOQAYCW-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H14ClF3N2O2/c16-12-3-1-2-11(10-12)4-5-13(22)20-6-8-21(9-7-20)14(23)15(17,18)19/h1-5,10H,6-9H2/b5-4+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 346.74 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 108932482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).