3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline

C12H15F2N3O3 — CID 115507698

IUPAC3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCCN1CCOCC1
InChIInChI=1S/C12H15F2N3O3/c13-9-7-10(14)12(17(18)19)11(8-9)15-1-2-16-3-5-20-6-4-16/h7-8,15H,1-6H2
InChIKeyGBMGTHBFBHMZFY-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.62
Rot. Bonds5

About 3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline

3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline (PubChem CID 115507698) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline.

Molecular Properties

Compound Name3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline
PubChem CID115507698
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCCN1CCOCC1
InChIInChI=1S/C12H15F2N3O3/c13-9-7-10(14)12(17(18)19)11(8-9)15-1-2-16-3-5-20-6-4-16/h7-8,15H,1-6H2
InChIKeyGBMGTHBFBHMZFY-UHFFFAOYSA-N
XLogP1.62
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.62
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

1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80777054
N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
CID 113325462
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
N'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 116736925
2-fluoro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 2927743
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide
CID 115507734
3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
CID 115507690
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22533352

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The IUPAC name of 3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline (CID 115507698) is 3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline.
What is the SMILES notation for 3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The canonical SMILES for 3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline is O=[N+]([O-])c1c(F)cc(F)cc1NCCN1CCOCC1.
What is the InChIKey of 3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The InChIKey is GBMGTHBFBHMZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c13-9-7-10(14)12(17(18)19)11(8-9)15-1-2-16-3-5-20-6-4-16/h7-8,15H,1-6H2.
What are the key properties of 3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline has a molecular weight of 287.27 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline is sourced from PubChem (CID 115507698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).