tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate

C13H16F2N2O4 — CID 134413306

IUPACtert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O4/c1-5-16(12(18)21-13(2,3)4)11-8(14)6-7-9(10(11)15)17(19)20/h6-7H,5H2,1-4H3
InChIKeyWDRUMOVRNLCQFW-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate

tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate (PubChem CID 134413306) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
PubChem CID134413306
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Nametert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O4/c1-5-16(12(18)21-13(2,3)4)11-8(14)6-7-9(10(11)15)17(19)20/h6-7H,5H2,1-4H3
InChIKeyWDRUMOVRNLCQFW-UHFFFAOYSA-N
XLogP3.63
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.63
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-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate
CID 134413311
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 67836353
N-ethyl-2,6-difluoro-N-methyl-3-nitroaniline
CID 134441637
tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171554867
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
N-(2,6-difluoro-3-nitrophenyl)-N-methylacetamide
CID 134413313
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 122596196
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate
CID 164902810
tert-butyl N-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine
CID 172615791
2,6-difluoro-N-methyl-3-nitro-N-propylbenzamide
CID 113252560

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate?
The IUPAC name of tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate (CID 134413306) is tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate?
The InChIKey is WDRUMOVRNLCQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-5-16(12(18)21-13(2,3)4)11-8(14)6-7-9(10(11)15)17(19)20/h6-7H,5H2,1-4H3.
What are the key properties of tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate?
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate has a molecular weight of 302.28 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate is sourced from PubChem (CID 134413306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).