tert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate

C17H15BrF2N2O4 — CID 146309600

IUPACtert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(F)cc1F)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H15BrF2N2O4/c1-17(2,3)26-16(23)21(15-6-4-10(19)8-13(15)20)14-7-5-11(22(24)25)9-12(14)18/h4-9H,1-3H3
InChIKeyPHAKPWZSLKJRPV-UHFFFAOYSA-N
MW429.22 g/mol
LogP5.71
Rot. Bonds3

About tert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate

tert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate (PubChem CID 146309600) has the molecular formula C17H15BrF2N2O4 and a molecular weight of 429.22 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate
PubChem CID146309600
Molecular FormulaC17H15BrF2N2O4
Molecular Weight429.22 g/mol
Exact Mass428.02
IUPAC Nametert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(F)cc1F)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H15BrF2N2O4/c1-17(2,3)26-16(23)21(15-6-4-10(19)8-13(15)20)14-7-5-11(22(24)25)9-12(14)18/h4-9H,1-3H3
InChIKeyPHAKPWZSLKJRPV-UHFFFAOYSA-N
XLogP5.71
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.22
LogP ≤ 55.71
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

2-bromo-N-(2,4-difluorophenyl)-N-methyl-5-nitrobenzamide
CID 140859837
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
methyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate
CID 170749009
tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564
2-chloro-N-(2,4-difluorophenyl)-N-methyl-5-nitrobenzamide
CID 122619129
2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 62819258
2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid
CID 55123358
tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate
CID 103388887
1-(2,4-difluorophenyl)-3-(N-methyl-2,4-dinitroanilino)urea
CID 4546965
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate
CID 54307927
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate?
The IUPAC name of tert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate (CID 146309600) is tert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate is CC(C)(C)OC(=O)N(c1ccc(F)cc1F)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of tert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate?
The InChIKey is PHAKPWZSLKJRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N2O4/c1-17(2,3)26-16(23)21(15-6-4-10(19)8-13(15)20)14-7-5-11(22(24)25)9-12(14)18/h4-9H,1-3H3.
What are the key properties of tert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate?
tert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate has a molecular weight of 429.22 g/mol, XLogP of 5.71, 3 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-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 146309600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).