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

C17H23BrF3N3O2 — CID 69128836

IUPAC2-methylpropyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(Nc2cc(Br)c(C(F)(F)F)cc2N)CC1
InChIInChI=1S/C17H23BrF3N3O2/c1-10(2)9-26-16(25)24-5-3-11(4-6-24)23-15-8-13(18)12(7-14(15)22)17(19,20)21/h7-8,10-11,23H,3-6,9,22H2,1-2H3
InChIKeyFYOWHZBAGYNRLV-UHFFFAOYSA-N
MW438.29 g/mol
LogP4.72
Rot. Bonds4

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

2-methylpropyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate (PubChem CID 69128836) has the molecular formula C17H23BrF3N3O2 and a molecular weight of 438.29 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate
PubChem CID69128836
Molecular FormulaC17H23BrF3N3O2
Molecular Weight438.29 g/mol
Exact Mass437.09
IUPAC Name2-methylpropyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(Nc2cc(Br)c(C(F)(F)F)cc2N)CC1
InChIInChI=1S/C17H23BrF3N3O2/c1-10(2)9-26-16(25)24-5-3-11(4-6-24)23-15-8-13(18)12(7-14(15)22)17(19,20)21/h7-8,10-11,23H,3-6,9,22H2,1-2H3
InChIKeyFYOWHZBAGYNRLV-UHFFFAOYSA-N
XLogP4.72
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 54.72
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 2-methylpropyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate (CID 69128836) is 2-methylpropyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(Nc2cc(Br)c(C(F)(F)F)cc2N)CC1.
What is the InChIKey of 2-methylpropyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The InChIKey is FYOWHZBAGYNRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrF3N3O2/c1-10(2)9-26-16(25)24-5-3-11(4-6-24)23-15-8-13(18)12(7-14(15)22)17(19,20)21/h7-8,10-11,23H,3-6,9,22H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate?
2-methylpropyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate has a molecular weight of 438.29 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[2-amino-5-bromo-4-(trifluoromethyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 69128836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).