2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate

C13H15Cl3N2O2 — CID 101452211

IUPAC2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C13H15Cl3N2O2/c14-13(15,16)10-20-12(19)18-8-6-17(7-9-18)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyPYEOMZCJLJGRRX-UHFFFAOYSA-N
MW337.63 g/mol
LogP3.32
Rot. Bonds2

About 2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate

2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate (PubChem CID 101452211) has the molecular formula C13H15Cl3N2O2 and a molecular weight of 337.63 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate
PubChem CID101452211
Molecular FormulaC13H15Cl3N2O2
Molecular Weight337.63 g/mol
Exact Mass336.02
IUPAC Name2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C13H15Cl3N2O2/c14-13(15,16)10-20-12(19)18-8-6-17(7-9-18)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyPYEOMZCJLJGRRX-UHFFFAOYSA-N
XLogP3.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.63
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
phenyl 4-phenyl-1,4-diazepane-1-carboxylate
CID 110873802
(2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate
CID 59825532
2,2,2-trifluoroethyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 65173274
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone
CID 10900412
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
[1-(4-phenylpiperazine-1-carbonyl)cyclohexyl] carbamate
CID 68903912

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate (CID 101452211) is 2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate is O=C(OCC(Cl)(Cl)Cl)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate?
The InChIKey is PYEOMZCJLJGRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3N2O2/c14-13(15,16)10-20-12(19)18-8-6-17(7-9-18)11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of 2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate?
2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate has a molecular weight of 337.63 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 4-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 101452211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).