tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate

C18H25BrF2N2O2 — CID 142746953

IUPACtert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C18H25BrF2N2O2/c1-18(2,3)25-17(24)23-7-5-12(6-8-23)11-22(4)16-14(20)9-13(19)10-15(16)21/h9-10,12H,5-8,11H2,1-4H3
InChIKeyJPYWBVZATDLGMN-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate (PubChem CID 142746953) has the molecular formula C18H25BrF2N2O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
PubChem CID142746953
Molecular FormulaC18H25BrF2N2O2
Molecular Weight419.31 g/mol
Exact Mass418.11
IUPAC Nametert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C18H25BrF2N2O2/c1-18(2,3)25-17(24)23-7-5-12(6-8-23)11-22(4)16-14(20)9-13(19)10-15(16)21/h9-10,12H,5-8,11H2,1-4H3
InChIKeyJPYWBVZATDLGMN-UHFFFAOYSA-N
XLogP4.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[[methyl-(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 139027539
1-[4-[3,5-difluoro-4-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]phenyl]-3-fluorophenyl]-N-propan-2-ylmethanimine oxide
CID 142418654
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11538916
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl (3S)-3-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 159472605
tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11584285
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
tert-butyl 4-(3,3-dibromoprop-2-enyl)piperidine-1-carboxylate
CID 15503387
tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11502566
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[(dipropylamino)methyl]piperidine-1-carboxylate
CID 123464711

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate (CID 142746953) is tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1c(F)cc(Br)cc1F.
What is the InChIKey of tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate?
The InChIKey is JPYWBVZATDLGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrF2N2O2/c1-18(2,3)25-17(24)23-7-5-12(6-8-23)11-22(4)16-14(20)9-13(19)10-15(16)21/h9-10,12H,5-8,11H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate has a molecular weight of 419.31 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142746953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).