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

C19H26BrF3N2O2 — CID 135384479

IUPACtert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylamino]-4-methylpiperidine-1-carboxylate
SMILESCC1(NCc2ccc(C(F)(F)F)cc2Br)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26BrF3N2O2/c1-17(2,3)27-16(26)25-9-7-18(4,8-10-25)24-12-13-5-6-14(11-15(13)20)19(21,22)23/h5-6,11,24H,7-10,12H2,1-4H3
InChIKeyGZTXLFNPRVQVBB-UHFFFAOYSA-N
MW451.33 g/mol
LogP5.35
Rot. Bonds3

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

tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylamino]-4-methylpiperidine-1-carboxylate (PubChem CID 135384479) has the molecular formula C19H26BrF3N2O2 and a molecular weight of 451.33 g/mol. Its IUPAC name is tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylamino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylamino]-4-methylpiperidine-1-carboxylate
PubChem CID135384479
Molecular FormulaC19H26BrF3N2O2
Molecular Weight451.33 g/mol
Exact Mass450.11
IUPAC Nametert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylamino]-4-methylpiperidine-1-carboxylate
SMILESCC1(NCc2ccc(C(F)(F)F)cc2Br)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26BrF3N2O2/c1-17(2,3)27-16(26)25-9-7-18(4,8-10-25)24-12-13-5-6-14(11-15(13)20)19(21,22)23/h5-6,11,24H,7-10,12H2,1-4H3
InChIKeyGZTXLFNPRVQVBB-UHFFFAOYSA-N
XLogP5.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 55.35
H-Bond Donors ≤ 51
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]methylamino]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylamino]-4-methylpiperidine-1-carboxylate (CID 135384479) is tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylamino]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylamino]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylamino]-4-methylpiperidine-1-carboxylate is CC1(NCc2ccc(C(F)(F)F)cc2Br)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylamino]-4-methylpiperidine-1-carboxylate?
The InChIKey is GZTXLFNPRVQVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrF3N2O2/c1-17(2,3)27-16(26)25-9-7-18(4,8-10-25)24-12-13-5-6-14(11-15(13)20)19(21,22)23/h5-6,11,24H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylamino]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylamino]-4-methylpiperidine-1-carboxylate has a molecular weight of 451.33 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 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]methylamino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 135384479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).