3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one

C10H16ClF3N2O — CID 62729215

IUPAC3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
SMILESCC(CCl)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H16ClF3N2O/c1-8(6-11)9(17)16-4-2-15(3-5-16)7-10(12,13)14/h8H,2-7H2,1H3
InChIKeyAUTBDIABLMZNCO-UHFFFAOYSA-N
MW272.70 g/mol
LogP1.57
Rot. Bonds3

About 3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one

3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one (PubChem CID 62729215) has the molecular formula C10H16ClF3N2O and a molecular weight of 272.70 g/mol. Its IUPAC name is 3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
PubChem CID62729215
Molecular FormulaC10H16ClF3N2O
Molecular Weight272.70 g/mol
Exact Mass272.09
IUPAC Name3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
SMILESCC(CCl)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H16ClF3N2O/c1-8(6-11)9(17)16-4-2-15(3-5-16)7-10(12,13)14/h8H,2-7H2,1H3
InChIKeyAUTBDIABLMZNCO-UHFFFAOYSA-N
XLogP1.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 51.57
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 3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one (CID 62729215) is 3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one is CC(CCl)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
The InChIKey is AUTBDIABLMZNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClF3N2O/c1-8(6-11)9(17)16-4-2-15(3-5-16)7-10(12,13)14/h8H,2-7H2,1H3.
What are the key properties of 3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one?
3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one has a molecular weight of 272.70 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 62729215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).