N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide

C13H16FN3O4 — CID 66197224

IUPACN-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide
SMILESCCOC1CC(N)C1NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FN3O4/c1-2-21-11-6-10(15)12(11)16-13(18)8-4-3-7(17(19)20)5-9(8)14/h3-5,10-12H,2,6,15H2,1H3,(H,16,18)
InChIKeyCPTCWKABBGQGEL-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.97
Rot. Bonds5

About N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide

N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide (PubChem CID 66197224) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide
PubChem CID66197224
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC NameN-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide
SMILESCCOC1CC(N)C1NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FN3O4/c1-2-21-11-6-10(15)12(11)16-13(18)8-4-3-7(17(19)20)5-9(8)14/h3-5,10-12H,2,6,15H2,1H3,(H,16,18)
InChIKeyCPTCWKABBGQGEL-UHFFFAOYSA-N
XLogP0.97
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-hydroxybenzamide
CID 107677163
N-(2-amino-4-ethoxycyclobutyl)-5-chloro-2-fluorobenzamide
CID 66195304
N-(2-amino-4-ethoxycyclobutyl)-2,5-difluorobenzamide
CID 66197031
N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-5-methylbenzamide
CID 66196271
N-(2-amino-4-ethoxycyclobutyl)-5-methyl-2-nitrobenzamide
CID 66197030
N-(2-amino-4-ethoxycyclobutyl)-2-(3-nitrophenyl)acetamide
CID 104541091
N-(2-amino-4-ethoxycyclobutyl)-5-fluoro-2-methylbenzamide
CID 66196265
N-(2-amino-4-ethoxycyclobutyl)-2,4-dihydroxybenzamide
CID 66195669
N-(2-amino-4-ethoxycyclobutyl)-2-bromo-4-chlorobenzamide
CID 107990557
N-(2-amino-4-ethoxycyclobutyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 66196848
3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine
CID 66196866
N-(2-amino-4-ethoxycyclobutyl)-2-bromobenzamide
CID 66195102

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide (CID 66197224) is N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide is CCOC1CC(N)C1NC(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide?
The InChIKey is CPTCWKABBGQGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-2-21-11-6-10(15)12(11)16-13(18)8-4-3-7(17(19)20)5-9(8)14/h3-5,10-12H,2,6,15H2,1H3,(H,16,18).
What are the key properties of N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide?
N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide has a molecular weight of 297.29 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 66197224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).