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

C10H16ClF3N2O — CID 63309521

IUPAC4-chloro-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H16ClF3N2O/c11-3-1-2-9(17)16-6-4-15(5-7-16)8-10(12,13)14/h1-8H2
InChIKeyJPKNVDPFWWCXCZ-UHFFFAOYSA-N
MW272.70 g/mol
LogP1.71
Rot. Bonds4

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

4-chloro-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one (PubChem CID 63309521) has the molecular formula C10H16ClF3N2O and a molecular weight of 272.70 g/mol. Its IUPAC name is 4-chloro-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
PubChem CID63309521
Molecular FormulaC10H16ClF3N2O
Molecular Weight272.70 g/mol
Exact Mass272.09
IUPAC Name4-chloro-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H16ClF3N2O/c11-3-1-2-9(17)16-6-4-15(5-7-16)8-10(12,13)14/h1-8H2
InChIKeyJPKNVDPFWWCXCZ-UHFFFAOYSA-N
XLogP1.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 51.71
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-trifluoroethyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one (CID 63309521) is 4-chloro-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one is O=C(CCCCl)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-chloro-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one?
The InChIKey is JPKNVDPFWWCXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClF3N2O/c11-3-1-2-9(17)16-6-4-15(5-7-16)8-10(12,13)14/h1-8H2.
What are the key properties of 4-chloro-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one?
4-chloro-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one has a molecular weight of 272.70 g/mol, XLogP of 1.71, 4 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-trifluoroethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 63309521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).