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

C17H22BrF3N2O2 — CID 114042668

IUPACtert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C17H22BrF3N2O2/c1-16(2,3)25-15(24)23-8-6-12(7-9-23)22-14-10-11(17(19,20)21)4-5-13(14)18/h4-5,10,12,22H,6-9H2,1-3H3
InChIKeyCLWHPMSRWMLAPX-UHFFFAOYSA-N
MW423.27 g/mol
LogP5.28
Rot. Bonds2

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

tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate (PubChem CID 114042668) has the molecular formula C17H22BrF3N2O2 and a molecular weight of 423.27 g/mol. Its IUPAC name is tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
PubChem CID114042668
Molecular FormulaC17H22BrF3N2O2
Molecular Weight423.27 g/mol
Exact Mass422.08
IUPAC Nametert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C17H22BrF3N2O2/c1-16(2,3)25-15(24)23-8-6-12(7-9-23)22-14-10-11(17(19,20)21)4-5-13(14)18/h4-5,10,12,22H,6-9H2,1-3H3
InChIKeyCLWHPMSRWMLAPX-UHFFFAOYSA-N
XLogP5.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.27
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 86719530
tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate
CID 103820985
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-[2-(cyclohexylcarbamoylamino)-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 126674622
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride
CID 158175517
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
CID 67225879
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate (CID 114042668) is tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(C(F)(F)F)ccc2Br)CC1.
What is the InChIKey of tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The InChIKey is CLWHPMSRWMLAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF3N2O2/c1-16(2,3)25-15(24)23-8-6-12(7-9-23)22-14-10-11(17(19,20)21)4-5-13(14)18/h4-5,10,12,22H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate?
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate has a molecular weight of 423.27 g/mol, XLogP of 5.28, 2 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-5-(trifluoromethyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 114042668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).