N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide

C13H16F2N2O4 — CID 107122397

IUPACN-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide
SMILESCCOC(C)(C)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O4/c1-4-21-13(2,3)7-16-12(18)9-5-8(14)6-10(11(9)15)17(19)20/h5-6H,4,7H2,1-3H3,(H,16,18)
InChIKeyYPPCUOCSCWHGQG-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.42
Rot. Bonds6

About N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide

N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide (PubChem CID 107122397) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide
PubChem CID107122397
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC NameN-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide
SMILESCCOC(C)(C)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O4/c1-4-21-13(2,3)7-16-12(18)9-5-8(14)6-10(11(9)15)17(19)20/h5-6H,4,7H2,1-3H3,(H,16,18)
InChIKeyYPPCUOCSCWHGQG-UHFFFAOYSA-N
XLogP2.42
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
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

N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522
N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide
CID 107121702
N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide
CID 114944100
2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 107122287
2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide
CID 106548251
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140
N-(1-ethylcyclobutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122311
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180625
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide (CID 107122397) is N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide is CCOC(C)(C)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide?
The InChIKey is YPPCUOCSCWHGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-4-21-13(2,3)7-16-12(18)9-5-8(14)6-10(11(9)15)17(19)20/h5-6H,4,7H2,1-3H3,(H,16,18).
What are the key properties of N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide?
N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide has a molecular weight of 302.28 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107122397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).