3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one

C14H15F3N2O2S — CID 97462394

IUPAC3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one
SMILESO=C(/C=C\c1ccsc1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C14H15F3N2O2S/c15-14(16,17)9-13(21)19-6-4-18(5-7-19)12(20)2-1-11-3-8-22-10-11/h1-3,8,10H,4-7,9H2/b2-1-
InChIKeyMMNOQUPKYSBWAJ-UPHRSURJSA-N
MW332.35 g/mol
LogP2.38
Rot. Bonds3

About 3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one (PubChem CID 97462394) has the molecular formula C14H15F3N2O2S and a molecular weight of 332.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one
PubChem CID97462394
Molecular FormulaC14H15F3N2O2S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one
SMILESO=C(/C=C\c1ccsc1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C14H15F3N2O2S/c15-14(16,17)9-13(21)19-6-4-18(5-7-19)12(20)2-1-11-3-8-22-10-11/h1-3,8,10H,4-7,9H2/b2-1-
InChIKeyMMNOQUPKYSBWAJ-UPHRSURJSA-N
XLogP2.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-1-piperidin-1-yl-5-thiophen-3-ylpenta-2,4-dien-1-one
CID 147938711
4,4,4-Trifluoro-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one
CID 3865069
4,4,4-trifluoro-1-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-(trifluoromethyl)butan-1-one
CID 5942275
(Z)-N,N-dibutyl-3-thiophen-3-yl-2-(trifluoromethyl)prop-2-enamide
CID 23236966
3,3,3-trifluoro-1-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one
CID 53552169
2,2,2-Trifluoro-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 62726735
3,3,3-Trifluoro-1-[4-(3-thiophen-3-ylprop-2-enoyl)piperazin-1-yl]propan-1-one
CID 72150882
2,2-Difluoro-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 103514904
1-Piperazin-1-yl-3-thiophen-3-ylprop-2-en-1-one
CID 53912339
(E)-1-piperazin-1-yl-3-thiophen-3-ylprop-2-en-1-one
CID 70591555
N,N-dimethyl-2-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]acetamide
CID 32543641
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 47123000

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one (CID 97462394) is 3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one is O=C(/C=C\c1ccsc1)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one?
The InChIKey is MMNOQUPKYSBWAJ-UPHRSURJSA-N. The full InChI is InChI=1S/C14H15F3N2O2S/c15-14(16,17)9-13(21)19-6-4-18(5-7-19)12(20)2-1-11-3-8-22-10-11/h1-3,8,10H,4-7,9H2/b2-1-.
What are the key properties of 3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one has a molecular weight of 332.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-[(Z)-3-thiophen-3-ylprop-2-enoyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 97462394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).