tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate

C12H14BrFN2O4 — CID 171554867

IUPACtert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1c([N+](=O)[O-])ccc(F)c1Br
InChIInChI=1S/C12H14BrFN2O4/c1-12(2,3)20-11(17)15(4)10-8(16(18)19)6-5-7(14)9(10)13/h5-6H,1-4H3
InChIKeyWYOMOFUIHQCLHC-UHFFFAOYSA-N
MW349.16 g/mol
LogP3.87
Rot. Bonds2

About tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate

tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate (PubChem CID 171554867) has the molecular formula C12H14BrFN2O4 and a molecular weight of 349.16 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate
PubChem CID171554867
Molecular FormulaC12H14BrFN2O4
Molecular Weight349.16 g/mol
Exact Mass348.01
IUPAC Nametert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1c([N+](=O)[O-])ccc(F)c1Br
InChIInChI=1S/C12H14BrFN2O4/c1-12(2,3)20-11(17)15(4)10-8(16(18)19)6-5-7(14)9(10)13/h5-6H,1-4H3
InChIKeyWYOMOFUIHQCLHC-UHFFFAOYSA-N
XLogP3.87
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
CID 134413306
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate
CID 134413311
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 122596196
2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 67836353
tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate
CID 172558948
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid
CID 176835886
tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
CID 156505606
tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171736036
tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine
CID 172615791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate (CID 171554867) is tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1c([N+](=O)[O-])ccc(F)c1Br.
What is the InChIKey of tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate?
The InChIKey is WYOMOFUIHQCLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O4/c1-12(2,3)20-11(17)15(4)10-8(16(18)19)6-5-7(14)9(10)13/h5-6H,1-4H3.
What are the key properties of tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate?
tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate has a molecular weight of 349.16 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate is sourced from PubChem (CID 171554867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).