N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide

C13H14F2N2O3 — CID 107122310

IUPACN-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide
SMILESCCC1(NC(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCC1
InChIInChI=1S/C13H14F2N2O3/c1-2-13(6-3-7-13)16-12(18)10-8(14)4-5-9(11(10)15)17(19)20/h4-5H,2-3,6-7H2,1H3,(H,16,18)
InChIKeyJFBHVHMRYBNGOQ-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.94
Rot. Bonds4

About N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide

N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide (PubChem CID 107122310) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide
PubChem CID107122310
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC NameN-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide
SMILESCCC1(NC(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCC1
InChIInChI=1S/C13H14F2N2O3/c1-2-13(6-3-7-13)16-12(18)10-8(14)4-5-9(11(10)15)17(19)20/h4-5H,2-3,6-7H2,1H3,(H,16,18)
InChIKeyJFBHVHMRYBNGOQ-UHFFFAOYSA-N
XLogP2.94
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-ethylcyclobutyl)-3-fluoro-4-nitrobenzamide
CID 113248304
N-[(1-ethylcyclobutyl)methyl]-2,6-difluoro-3-nitrobenzamide
CID 103741643
1-[(2,6-difluoro-3-nitrobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 79773753
N-(1-ethylcyclobutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122311
2,6-difluoro-N-[(1-methylsulfanylcyclobutyl)methyl]-3-nitrobenzamide
CID 107299298
2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107122299
2,6-difluoro-3-nitro-N-[(1-propylcyclopropyl)methyl]benzamide
CID 103762271
2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide
CID 103740622
2,6-difluoro-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742620
2,6-difluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
CID 114751387
2-bromo-N-(1-ethylcyclobutyl)-6-fluorobenzamide
CID 114559748
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide
CID 103740040

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide?
The IUPAC name of N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide (CID 107122310) is N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide is CCC1(NC(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCC1.
What is the InChIKey of N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide?
The InChIKey is JFBHVHMRYBNGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-2-13(6-3-7-13)16-12(18)10-8(14)4-5-9(11(10)15)17(19)20/h4-5H,2-3,6-7H2,1H3,(H,16,18).
What are the key properties of N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide?
N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide has a molecular weight of 284.26 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107122310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).