tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate

C20H28BrF3N2O2 — CID 135385115

IUPACtert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate
SMILESCN(Cc1ccc(C(F)(F)F)cc1Br)C1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28BrF3N2O2/c1-18(2,3)28-17(27)26-10-8-19(4,9-11-26)25(5)13-14-6-7-15(12-16(14)21)20(22,23)24/h6-7,12H,8-11,13H2,1-5H3
InChIKeyHREWRIXFCYGRIN-UHFFFAOYSA-N
MW465.35 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate (PubChem CID 135385115) has the molecular formula C20H28BrF3N2O2 and a molecular weight of 465.35 g/mol. Its IUPAC name is tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate
PubChem CID135385115
Molecular FormulaC20H28BrF3N2O2
Molecular Weight465.35 g/mol
Exact Mass464.13
IUPAC Nametert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate
SMILESCN(Cc1ccc(C(F)(F)F)cc1Br)C1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28BrF3N2O2/c1-18(2,3)28-17(27)26-10-8-19(4,9-11-26)25(5)13-14-6-7-15(12-16(14)21)20(22,23)24/h6-7,12H,8-11,13H2,1-5H3
InChIKeyHREWRIXFCYGRIN-UHFFFAOYSA-N
XLogP5.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate (CID 135385115) is tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate is CN(Cc1ccc(C(F)(F)F)cc1Br)C1(C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate?
The InChIKey is HREWRIXFCYGRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrF3N2O2/c1-18(2,3)28-17(27)26-10-8-19(4,9-11-26)25(5)13-14-6-7-15(12-16(14)21)20(22,23)24/h6-7,12H,8-11,13H2,1-5H3.
What are the key properties of tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate has a molecular weight of 465.35 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 135385115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).