tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate

C26H32BrF4N3O4 — CID 165000167

IUPACtert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c(F)cc(Br)cc1F.CC(C)(C)OC(=O)Nc1c(F)cc(N2CCCC2)cc1F
InChIInChI=1S/C15H20F2N2O2.C11H12BrF2NO2/c1-15(2,3)21-14(20)18-13-11(16)8-10(9-12(13)17)19-6-4-5-7-19;1-11(2,3)17-10(16)15-9-7(13)4-6(12)5-8(9)14/h8-9H,4-7H2,1-3H3,(H,18,20);4-5H,1-3H3,(H,15,16)
InChIKeyIDGNOTWAIJEYNH-UHFFFAOYSA-N
MW606.46 g/mol
LogP7.99
Rot. Bonds3

About tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate

tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate (PubChem CID 165000167) has the molecular formula C26H32BrF4N3O4 and a molecular weight of 606.46 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate
PubChem CID165000167
Molecular FormulaC26H32BrF4N3O4
Molecular Weight606.46 g/mol
Exact Mass605.15
IUPAC Nametert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1c(F)cc(Br)cc1F.CC(C)(C)OC(=O)Nc1c(F)cc(N2CCCC2)cc1F
InChIInChI=1S/C15H20F2N2O2.C11H12BrF2NO2/c1-15(2,3)21-14(20)18-13-11(16)8-10(9-12(13)17)19-6-4-5-7-19;1-11(2,3)17-10(16)15-9-7(13)4-6(12)5-8(9)14/h8-9H,4-7H2,1-3H3,(H,18,20);4-5H,1-3H3,(H,15,16)
InChIKeyIDGNOTWAIJEYNH-UHFFFAOYSA-N
XLogP7.99
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.46
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate
CID 84805526
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-(2-amino-5-pyrrolidin-1-ylphenyl)carbamate
CID 146281522
tert-butyl N-(2,4,6-trifluoro-3-methylphenyl)carbamate
CID 138750883
tert-butyl 2-(4-bromo-2,6-difluoroanilino)acetate
CID 65467828
3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881326
methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 166637648
tert-butyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 65143138
5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane
CID 159312123
5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane
CID 159677446
[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate
CID 90735872
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate?
The IUPAC name of tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate (CID 165000167) is tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate is CC(C)(C)OC(=O)Nc1c(F)cc(Br)cc1F.CC(C)(C)OC(=O)Nc1c(F)cc(N2CCCC2)cc1F.
What is the InChIKey of tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate?
The InChIKey is IDGNOTWAIJEYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2.C11H12BrF2NO2/c1-15(2,3)21-14(20)18-13-11(16)8-10(9-12(13)17)19-6-4-5-7-19;1-11(2,3)17-10(16)15-9-7(13)4-6(12)5-8(9)14/h8-9H,4-7H2,1-3H3,(H,18,20);4-5H,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate?
tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate has a molecular weight of 606.46 g/mol, XLogP of 7.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate is sourced from PubChem (CID 165000167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).