3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine

C13H16F2N2O4 — CID 104676512

IUPAC3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine
SMILESCCOC1C(NC)CC1Oc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16F2N2O4/c1-3-20-13-9(16-2)6-12(13)21-11-5-7(14)10(17(18)19)4-8(11)15/h4-5,9,12-13,16H,3,6H2,1-2H3
InChIKeyHTIYCRRKQXNHBE-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.02
Rot. Bonds6

About 3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine

3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine (PubChem CID 104676512) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine
PubChem CID104676512
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine
SMILESCCOC1C(NC)CC1Oc1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16F2N2O4/c1-3-20-13-9(16-2)6-12(13)21-11-5-7(14)10(17(18)19)4-8(11)15/h4-5,9,12-13,16H,3,6H2,1-2H3
InChIKeyHTIYCRRKQXNHBE-UHFFFAOYSA-N
XLogP2.02
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
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

2-ethoxy-3-(2-methoxy-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 104676461
2-ethoxy-N-methyl-3-(2,3,4,5,6-pentafluorophenoxy)cyclobutan-1-amine
CID 104676380
3-(2,5-dichlorophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine
CID 104675939
1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene
CID 113439946
2-ethoxy-N-ethyl-3-(2-methyl-3-nitrophenoxy)cyclobutan-1-amine
CID 104676361
3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 66366439
3-(2,5-difluoro-4-nitrophenoxy)azetidine
CID 63597612
3-(4-tert-butyl-2-methylphenoxy)-2-ethoxy-N-methylcyclobutan-1-amine
CID 104676317
N-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine
CID 107943455
N-methyl-3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine
CID 107943626
2-methoxy-3-(5-methoxy-2-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 102703835
3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine
CID 104676585

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine?
The IUPAC name of 3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine (CID 104676512) is 3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine.
What is the SMILES notation for 3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine?
The canonical SMILES for 3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine is CCOC1C(NC)CC1Oc1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine?
The InChIKey is HTIYCRRKQXNHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-3-20-13-9(16-2)6-12(13)21-11-5-7(14)10(17(18)19)4-8(11)15/h4-5,9,12-13,16H,3,6H2,1-2H3.
What are the key properties of 3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine?
3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine has a molecular weight of 302.28 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-nitrophenoxy)-2-ethoxy-N-methylcyclobutan-1-amine is sourced from PubChem (CID 104676512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).