benzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C20H22F3N3O2 — CID 59864185

IUPACbenzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESNc1ccc(CN2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)18-12-17(24)7-6-16(18)13-25-8-10-26(11-9-25)19(27)28-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14,24H2
InChIKeyDDBSFTRRSABZGM-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.74
Rot. Bonds4

About benzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

benzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 59864185) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is benzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID59864185
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Namebenzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESNc1ccc(CN2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)18-12-17(24)7-6-16(18)13-25-8-10-26(11-9-25)19(27)28-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14,24H2
InChIKeyDDBSFTRRSABZGM-UHFFFAOYSA-N
XLogP3.74
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 59864185) is benzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is Nc1ccc(CN2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of benzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is DDBSFTRRSABZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c21-20(22,23)18-12-17(24)7-6-16(18)13-25-8-10-26(11-9-25)19(27)28-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14,24H2.
What are the key properties of benzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
benzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59864185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).