ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate

C15H20F3N3O3 — CID 174741613

IUPACethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)(F)F)cc(CN2CCNCC2)c1N
InChIInChI=1S/C15H20F3N3O3/c1-2-23-14(22)12-8-11(24-15(16,17)18)7-10(13(12)19)9-21-5-3-20-4-6-21/h7-8,20H,2-6,9,19H2,1H3
InChIKeyVMGUXRCBOMVLBA-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.75
Rot. Bonds5

About ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate

ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate (PubChem CID 174741613) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate
PubChem CID174741613
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Nameethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)(F)F)cc(CN2CCNCC2)c1N
InChIInChI=1S/C15H20F3N3O3/c1-2-23-14(22)12-8-11(24-15(16,17)18)7-10(13(12)19)9-21-5-3-20-4-6-21/h7-8,20H,2-6,9,19H2,1H3
InChIKeyVMGUXRCBOMVLBA-UHFFFAOYSA-N
XLogP1.75
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;ethyl 2-nitro-4-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate
CID 174741770
tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118043082
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
ethyl 2-amino-3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoate
CID 144834255
ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
CID 165144357
2-ethyl-6-(piperazin-1-ylmethyl)aniline
CID 82509243
methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate
CID 117410910
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate
CID 174950585
ethyl 3-amino-6-cyano-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 133096589
2-amino-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-(piperazin-1-ylmethyl)-6-(trifluoromethoxy)quinazolin-4-one
CID 118042775

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate (CID 174741613) is ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(OC(F)(F)F)cc(CN2CCNCC2)c1N.
What is the InChIKey of ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate?
The InChIKey is VMGUXRCBOMVLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-2-23-14(22)12-8-11(24-15(16,17)18)7-10(13(12)19)9-21-5-3-20-4-6-21/h7-8,20H,2-6,9,19H2,1H3.
What are the key properties of ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate?
ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate has a molecular weight of 347.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 174741613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).