tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride

C13H18BrClFN3O2 — CID 169430160

IUPACtert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride
SMILESCN(N=C(N)c1ccc(Br)cc1F)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C13H17BrFN3O2.ClH/c1-13(2,3)20-12(19)18(4)17-11(16)9-6-5-8(14)7-10(9)15;/h5-7H,1-4H3,(H2,16,17);1H
InChIKeyHRCNMUDLZAJGCW-UHFFFAOYSA-N
MW382.66 g/mol
LogP3.50
Rot. Bonds2

About tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride

tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride (PubChem CID 169430160) has the molecular formula C13H18BrClFN3O2 and a molecular weight of 382.66 g/mol. Its IUPAC name is tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride
PubChem CID169430160
Molecular FormulaC13H18BrClFN3O2
Molecular Weight382.66 g/mol
Exact Mass381.03
IUPAC Nametert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride
SMILESCN(N=C(N)c1ccc(Br)cc1F)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C13H17BrFN3O2.ClH/c1-13(2,3)20-12(19)18(4)17-11(16)9-6-5-8(14)7-10(9)15;/h5-7H,1-4H3,(H2,16,17);1H
InChIKeyHRCNMUDLZAJGCW-UHFFFAOYSA-N
XLogP3.50
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.66
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate
CID 154026735
N'-amino-4-bromo-2-fluorobenzenecarboximidamide
CID 61361560
2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 103879018
1-(4-bromo-2-fluorophenyl)-2,2-difluoropropan-1-one
CID 148880045
tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate
CID 103694246
tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 159349636
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate
CID 66825468
methyl 3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 77237029
methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67186122
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate
CID 66336995
2-bromo-1-(4-bromo-2-fluorophenyl)-2,2-difluoroethanone
CID 130137043

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride?
The IUPAC name of tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride (CID 169430160) is tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride is CN(N=C(N)c1ccc(Br)cc1F)C(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride?
The InChIKey is HRCNMUDLZAJGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O2.ClH/c1-13(2,3)20-12(19)18(4)17-11(16)9-6-5-8(14)7-10(9)15;/h5-7H,1-4H3,(H2,16,17);1H.
What are the key properties of tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride?
tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride has a molecular weight of 382.66 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride is sourced from PubChem (CID 169430160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).