3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one

C11H16ClF3N2O2 — CID 108567619

IUPAC3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H16ClF3N2O2/c1-10(2,7-12)8(18)16-3-5-17(6-4-16)9(19)11(13,14)15/h3-7H2,1-2H3
InChIKeyPYEUHNDHAKQNGP-UHFFFAOYSA-N
MW300.71 g/mol
LogP1.48
Rot. Bonds2

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

3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one (PubChem CID 108567619) has the molecular formula C11H16ClF3N2O2 and a molecular weight of 300.71 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
PubChem CID108567619
Molecular FormulaC11H16ClF3N2O2
Molecular Weight300.71 g/mol
Exact Mass300.09
IUPAC Name3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H16ClF3N2O2/c1-10(2,7-12)8(18)16-3-5-17(6-4-16)9(19)11(13,14)15/h3-7H2,1-2H3
InChIKeyPYEUHNDHAKQNGP-UHFFFAOYSA-N
XLogP1.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 51.48
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-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one (CID 108567619) is 3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one is CC(C)(CCl)C(=O)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one?
The InChIKey is PYEUHNDHAKQNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N2O2/c1-10(2,7-12)8(18)16-3-5-17(6-4-16)9(19)11(13,14)15/h3-7H2,1-2H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one?
3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one has a molecular weight of 300.71 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108567619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).