tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate

C21H30BrF2N3O2 — CID 171661938

IUPACtert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2CN2CCCC(F)(F)C2)CC1
InChIInChI=1S/C21H30BrF2N3O2/c1-20(2,3)29-19(28)27-11-9-26(10-12-27)18-6-5-17(22)13-16(18)14-25-8-4-7-21(23,24)15-25/h5-6,13H,4,7-12,14-15H2,1-3H3
InChIKeyANJXBHAGNGQXHU-UHFFFAOYSA-N
MW474.39 g/mol
LogP4.74
Rot. Bonds3

About tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate (PubChem CID 171661938) has the molecular formula C21H30BrF2N3O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate
PubChem CID171661938
Molecular FormulaC21H30BrF2N3O2
Molecular Weight474.39 g/mol
Exact Mass473.15
IUPAC Nametert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2CN2CCCC(F)(F)C2)CC1
InChIInChI=1S/C21H30BrF2N3O2/c1-20(2,3)29-19(28)27-11-9-26(10-12-27)18-6-5-17(22)13-16(18)14-25-8-4-7-21(23,24)15-25/h5-6,13H,4,7-12,14-15H2,1-3H3
InChIKeyANJXBHAGNGQXHU-UHFFFAOYSA-N
XLogP4.74
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate
CID 171661958
tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769418
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769421
tert-butyl 4-[3-amino-4-(3,3-difluoropiperidin-1-yl)phenyl]piperidine-1-carboxylate
CID 169488619
4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate
CID 159627076
tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate
CID 156501542
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[(5-bromo-2-fluoro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 146171641
tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate
CID 71130412
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174530999
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate (CID 171661938) is tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2CN2CCCC(F)(F)C2)CC1.
What is the InChIKey of tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is ANJXBHAGNGQXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrF2N3O2/c1-20(2,3)29-19(28)27-11-9-26(10-12-27)18-6-5-17(22)13-16(18)14-25-8-4-7-21(23,24)15-25/h5-6,13H,4,7-12,14-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 474.39 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171661938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).