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

C13H15F3N2O4 — CID 134413311

IUPACtert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCF)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H15F3N2O4/c1-13(2,3)22-12(19)17(7-6-14)11-8(15)4-5-9(10(11)16)18(20)21/h4-5H,6-7H2,1-3H3
InChIKeyWMPSWYPRHFNNOS-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.58
Rot. Bonds4

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

tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate (PubChem CID 134413311) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate
PubChem CID134413311
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Nametert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCF)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H15F3N2O4/c1-13(2,3)22-12(19)17(7-6-14)11-8(15)4-5-9(10(11)16)18(20)21/h4-5H,6-7H2,1-3H3
InChIKeyWMPSWYPRHFNNOS-UHFFFAOYSA-N
XLogP3.58
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.58
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-ethylcarbamate
CID 134413306
2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 67836353
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
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
N-ethyl-2,6-difluoro-N-methyl-3-nitroaniline
CID 134441637
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-[4-(2,6-difluoro-3-nitrophenyl)-3,4-diiminobutan-2-yl]-N-methylcarbamate;methanamine
CID 172615791
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153
tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate
CID 66905416

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate?
The IUPAC name of tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate (CID 134413311) is tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate is CC(C)(C)OC(=O)N(CCF)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate?
The InChIKey is WMPSWYPRHFNNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-13(2,3)22-12(19)17(7-6-14)11-8(15)4-5-9(10(11)16)18(20)21/h4-5H,6-7H2,1-3H3.
What are the key properties of tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate?
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate has a molecular weight of 320.27 g/mol, XLogP of 3.58, 4 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-(2-fluoroethyl)carbamate is sourced from PubChem (CID 134413311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).