ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate

C18H18F4N2O7 — CID 162127312

IUPACethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate
SMILESCCO.COC(=O)c1c(F)ccc(N)c1F.COC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H5F2NO4.C8H7F2NO2.C2H6O/c1-15-8(12)6-4(9)2-3-5(7(6)10)11(13)14;1-13-8(12)6-4(9)2-3-5(11)7(6)10;1-2-3/h2-3H,1H3;2-3H,11H2,1H3;3H,2H2,1H3
InChIKeyZIEZMWQFZWRKPE-UHFFFAOYSA-N
MW450.34 g/mol
LogP2.99
Rot. Bonds3

About ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate

ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate (PubChem CID 162127312) has the molecular formula C18H18F4N2O7 and a molecular weight of 450.34 g/mol. Its IUPAC name is ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate.

Molecular Properties

Compound Nameethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate
PubChem CID162127312
Molecular FormulaC18H18F4N2O7
Molecular Weight450.34 g/mol
Exact Mass450.11
IUPAC Nameethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate
SMILESCCO.COC(=O)c1c(F)ccc(N)c1F.COC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H5F2NO4.C8H7F2NO2.C2H6O/c1-15-8(12)6-4(9)2-3-5(7(6)10)11(13)14;1-13-8(12)6-4(9)2-3-5(11)7(6)10;1-2-3/h2-3H,1H3;2-3H,11H2,1H3;3H,2H2,1H3
InChIKeyZIEZMWQFZWRKPE-UHFFFAOYSA-N
XLogP2.99
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-fluoro-6-nitrobenzoate
CID 165149875
2,6-difluoro-3-nitrobenzamide
CID 2780101
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786
methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate
CID 134104150
2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate
CID 107123632
methyl 2-fluoro-6-formamido-3-nitrobenzoate
CID 168653336
2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide
CID 103740622
(4-methylcyclohexyl) 2,6-difluoro-3-nitrobenzoate
CID 107123598
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
methyl 3-(3-amino-2-chloro-6-fluorophenoxy)-2-chloro-6-nitrobenzoate
CID 165149983
3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid
CID 170887010

Frequently Asked Questions

What is the IUPAC name of ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate?
The IUPAC name of ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate (CID 162127312) is ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate.
What is the SMILES notation for ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate?
The canonical SMILES for ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate is CCO.COC(=O)c1c(F)ccc(N)c1F.COC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate?
The InChIKey is ZIEZMWQFZWRKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO4.C8H7F2NO2.C2H6O/c1-15-8(12)6-4(9)2-3-5(7(6)10)11(13)14;1-13-8(12)6-4(9)2-3-5(11)7(6)10;1-2-3/h2-3H,1H3;2-3H,11H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate?
ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate has a molecular weight of 450.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate is sourced from PubChem (CID 162127312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).