1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C15H17F3N2O2 — CID 95828293

IUPAC1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(C)=O)[C@@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H17F3N2O2/c1-10(21)19-7-8-20(11(2)22)14(9-19)12-3-5-13(6-4-12)15(16,17)18/h3-6,14H,7-9H2,1-2H3/t14-/m1/s1
InChIKeyRRCBTQQKFIOJST-CQSZACIVSA-N
MW314.31 g/mol
LogP2.46
Rot. Bonds1

About 1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 95828293) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID95828293
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(C)=O)[C@@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H17F3N2O2/c1-10(21)19-7-8-20(11(2)22)14(9-19)12-3-5-13(6-4-12)15(16,17)18/h3-6,14H,7-9H2,1-2H3/t14-/m1/s1
InChIKeyRRCBTQQKFIOJST-CQSZACIVSA-N
XLogP2.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 95828293) is 1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(C)=O)[C@@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is RRCBTQQKFIOJST-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-10(21)19-7-8-20(11(2)22)14(9-19)12-3-5-13(6-4-12)15(16,17)18/h3-6,14H,7-9H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 314.31 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 95828293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).