5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline

C12H15BrFN3O3 — CID 116739579

IUPAC5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline
SMILESCN(CC1CNCCO1)c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrFN3O3/c1-16(7-8-6-15-2-3-20-8)11-4-9(13)10(14)5-12(11)17(18)19/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyYTTIFBSEZHOJTO-UHFFFAOYSA-N
MW348.17 g/mol
LogP1.92
Rot. Bonds4

About 5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline

5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline (PubChem CID 116739579) has the molecular formula C12H15BrFN3O3 and a molecular weight of 348.17 g/mol. Its IUPAC name is 5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline
PubChem CID116739579
Molecular FormulaC12H15BrFN3O3
Molecular Weight348.17 g/mol
Exact Mass347.03
IUPAC Name5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline
SMILESCN(CC1CNCCO1)c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrFN3O3/c1-16(7-8-6-15-2-3-20-8)11-4-9(13)10(14)5-12(11)17(18)19/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyYTTIFBSEZHOJTO-UHFFFAOYSA-N
XLogP1.92
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 51.92
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'}

Analyze 5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline
CID 115556156
4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719439
N,2-dimethyl-N-(morpholin-2-ylmethyl)-6-nitroaniline
CID 115553948
N-methyl-N-(morpholin-2-ylmethyl)-2-nitropyridin-3-amine
CID 104540927
2-[(3-fluoro-4-nitrophenyl)methoxymethyl]morpholine
CID 114468447
4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol
CID 116739667
N,6-dimethyl-N-(morpholin-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 115237589
N-(2,4-difluoro-5-nitrophenyl)-2-morpholin-2-ylacetamide
CID 66433794
5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719375
5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619089
N,2-dimethyl-N-(morpholin-2-ylmethyl)-5-propan-2-ylaniline
CID 115237568
3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 114230712

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline?
The IUPAC name of 5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline (CID 116739579) is 5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline.
What is the SMILES notation for 5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline?
The canonical SMILES for 5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline is CN(CC1CNCCO1)c1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline?
The InChIKey is YTTIFBSEZHOJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O3/c1-16(7-8-6-15-2-3-20-8)11-4-9(13)10(14)5-12(11)17(18)19/h4-5,8,15H,2-3,6-7H2,1H3.
What are the key properties of 5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline?
5-bromo-4-fluoro-N-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline has a molecular weight of 348.17 g/mol, XLogP of 1.92, 4 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-methyl-N-(morpholin-2-ylmethyl)-2-nitroaniline is sourced from PubChem (CID 116739579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).