4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one

C10H14ClF3N2O2 — CID 108567618

IUPAC4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H14ClF3N2O2/c11-3-1-2-8(17)15-4-6-16(7-5-15)9(18)10(12,13)14/h1-7H2
InChIKeyKQYOCLSOMJXDDE-UHFFFAOYSA-N
MW286.68 g/mol
LogP1.24
Rot. Bonds3

About 4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one

4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one (PubChem CID 108567618) has the molecular formula C10H14ClF3N2O2 and a molecular weight of 286.68 g/mol. Its IUPAC name is 4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one
PubChem CID108567618
Molecular FormulaC10H14ClF3N2O2
Molecular Weight286.68 g/mol
Exact Mass286.07
IUPAC Name4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H14ClF3N2O2/c11-3-1-2-8(17)15-4-6-16(7-5-15)9(18)10(12,13)14/h1-7H2
InChIKeyKQYOCLSOMJXDDE-UHFFFAOYSA-N
XLogP1.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one (CID 108567618) is 4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one is O=C(CCCCl)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one?
The InChIKey is KQYOCLSOMJXDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF3N2O2/c11-3-1-2-8(17)15-4-6-16(7-5-15)9(18)10(12,13)14/h1-7H2.
What are the key properties of 4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one?
4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one has a molecular weight of 286.68 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108567618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).