2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine

C12H15F2N3O3 — CID 66196688

IUPAC2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C12H15F2N3O3/c1-2-20-9-5-7(15)11(9)16-12-8(17(18)19)4-3-6(13)10(12)14/h3-4,7,9,11,16H,2,5,15H2,1H3
InChIKeyKPUVJAILJBBSHK-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.79
Rot. Bonds5

About 2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine

2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine (PubChem CID 66196688) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine
PubChem CID66196688
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C12H15F2N3O3/c1-2-20-9-5-7(15)11(9)16-12-8(17(18)19)4-3-6(13)10(12)14/h3-4,7,9,11,16H,2,5,15H2,1H3
InChIKeyKPUVJAILJBBSHK-UHFFFAOYSA-N
XLogP1.79
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.79
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

3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine
CID 66196290
4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile
CID 66195148
3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine
CID 79883582
3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine
CID 66196866
N-(2-amino-4-ethoxycyclobutyl)-5-methyl-2-nitrobenzamide
CID 66197030
N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide
CID 66197224
4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzamide
CID 66197069
N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline
CID 103462610
3-ethoxy-2-N-(6-methylpyridazin-3-yl)cyclobutane-1,2-diamine
CID 66196104
N-(2-amino-4-ethoxycyclobutyl)-5-chloro-2-fluorobenzamide
CID 66195304
N-(2-amino-4-ethoxycyclobutyl)-2,5-difluorobenzamide
CID 66197031
4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile
CID 66197260

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine?
The IUPAC name of 2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine (CID 66196688) is 2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine.
What is the SMILES notation for 2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine?
The canonical SMILES for 2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine is CCOC1CC(N)C1Nc1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of 2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine?
The InChIKey is KPUVJAILJBBSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c1-2-20-9-5-7(15)11(9)16-12-8(17(18)19)4-3-6(13)10(12)14/h3-4,7,9,11,16H,2,5,15H2,1H3.
What are the key properties of 2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine?
2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine has a molecular weight of 287.27 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine is sourced from PubChem (CID 66196688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).