tert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate

C17H23BrF3N3O2 — CID 59850178

IUPACtert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Br)c(C(F)(F)F)cc2N)CC1
InChIInChI=1S/C17H23BrF3N3O2/c1-16(2,3)26-15(25)24-6-4-10(5-7-24)23-14-9-12(18)11(8-13(14)22)17(19,20)21/h8-10,23H,4-7,22H2,1-3H3
InChIKeyNLPORDGSOJSWGR-UHFFFAOYSA-N
MW438.29 g/mol
LogP4.86
Rot. Bonds2

About tert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate

tert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate (PubChem CID 59850178) has the molecular formula C17H23BrF3N3O2 and a molecular weight of 438.29 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate
PubChem CID59850178
Molecular FormulaC17H23BrF3N3O2
Molecular Weight438.29 g/mol
Exact Mass437.09
IUPAC Nametert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Br)c(C(F)(F)F)cc2N)CC1
InChIInChI=1S/C17H23BrF3N3O2/c1-16(2,3)26-15(25)24-6-4-10(5-7-24)23-14-9-12(18)11(8-13(14)22)17(19,20)21/h8-10,23H,4-7,22H2,1-3H3
InChIKeyNLPORDGSOJSWGR-UHFFFAOYSA-N
XLogP4.86
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 54.86
H-Bond Donors ≤ 52
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 tert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate (CID 59850178) is tert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(Br)c(C(F)(F)F)cc2N)CC1.
What is the InChIKey of tert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The InChIKey is NLPORDGSOJSWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrF3N3O2/c1-16(2,3)26-15(25)24-6-4-10(5-7-24)23-14-9-12(18)11(8-13(14)22)17(19,20)21/h8-10,23H,4-7,22H2,1-3H3.
What are the key properties of tert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate?
tert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate has a molecular weight of 438.29 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 59850178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).