5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline

C13H17BrFN3O3 — CID 116736925

IUPAC5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCCCN1CCOCC1
InChIInChI=1S/C13H17BrFN3O3/c14-10-8-12(13(18(19)20)9-11(10)15)16-2-1-3-17-4-6-21-7-5-17/h8-9,16H,1-7H2
InChIKeyHCDWPPQDAYRYJE-UHFFFAOYSA-N
MW362.20 g/mol
LogP2.63
Rot. Bonds6

About 5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline

5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline (PubChem CID 116736925) has the molecular formula C13H17BrFN3O3 and a molecular weight of 362.20 g/mol. Its IUPAC name is 5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
PubChem CID116736925
Molecular FormulaC13H17BrFN3O3
Molecular Weight362.20 g/mol
Exact Mass361.04
IUPAC Name5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCCCN1CCOCC1
InChIInChI=1S/C13H17BrFN3O3/c14-10-8-12(13(18(19)20)9-11(10)15)16-2-1-3-17-4-6-21-7-5-17/h8-9,16H,1-7H2
InChIKeyHCDWPPQDAYRYJE-UHFFFAOYSA-N
XLogP2.63
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide
CID 87316206
2-fluoro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 2927743
5-bromo-4-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 116737014
3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine
CID 84592604
5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79534604
3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 115507698
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 66078394
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline?
The IUPAC name of 5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline (CID 116736925) is 5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline.
What is the SMILES notation for 5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline?
The canonical SMILES for 5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline is O=[N+]([O-])c1cc(F)c(Br)cc1NCCCN1CCOCC1.
What is the InChIKey of 5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline?
The InChIKey is HCDWPPQDAYRYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O3/c14-10-8-12(13(18(19)20)9-11(10)15)16-2-1-3-17-4-6-21-7-5-17/h8-9,16H,1-7H2.
What are the key properties of 5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline?
5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline has a molecular weight of 362.20 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline is sourced from PubChem (CID 116736925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).