3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline

C10H13BrFN3O3 — CID 156868395

IUPAC3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline
SMILESCN(C)CCOc1cc(Br)c(F)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13BrFN3O3/c1-14(2)3-4-18-7-5-6(11)8(12)9(13)10(7)15(16)17/h5H,3-4,13H2,1-2H3
InChIKeySMZCMIYMWVOQAT-UHFFFAOYSA-N
MW322.13 g/mol
LogP2.02
Rot. Bonds5

About 3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline

3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline (PubChem CID 156868395) has the molecular formula C10H13BrFN3O3 and a molecular weight of 322.13 g/mol. Its IUPAC name is 3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline.

Molecular Properties

Compound Name3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline
PubChem CID156868395
Molecular FormulaC10H13BrFN3O3
Molecular Weight322.13 g/mol
Exact Mass321.01
IUPAC Name3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline
SMILESCN(C)CCOc1cc(Br)c(F)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13BrFN3O3/c1-14(2)3-4-18-7-5-6(11)8(12)9(13)10(7)15(16)17/h5H,3-4,13H2,1-2H3
InChIKeySMZCMIYMWVOQAT-UHFFFAOYSA-N
XLogP2.02
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.13
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-Bromo-2-methoxy-6-nitroaniline
CID 50879056
4-Bromo-2-nitro-6-(trifluoromethoxy)aniline
CID 51342058
4-Bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline
CID 69499298
4-Bromo-N-methyl-2-nitro-6-(trifluoromethoxy)aniline
CID 90027506
2-(5-bromo-4-fluoro-2-nitrophenoxy)-N,N-dimethylethanamine
CID 90376122
4-Bromo-3-(2,4-difluorophenoxy)-2-nitroaniline
CID 118093920
3-Bromo-5-(3,3-diethoxypropoxy)-2-fluoro-6-nitroaniline
CID 126673721
3-Bromo-2-fluoro-5-methoxy-6-nitroaniline
CID 126673779
4-Bromo-3-fluoro-6-methoxybenzene-1,2-diamine
CID 126673825
4-Bromo-2-(difluoromethoxy)-6-nitroaniline
CID 131606881
5-Bromo-3-(difluoromethoxy)-2-nitroaniline
CID 131611456
4-bromo-3-fluoro-6-methoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 137550470

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline?
The IUPAC name of 3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline (CID 156868395) is 3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline.
What is the SMILES notation for 3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline?
The canonical SMILES for 3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline is CN(C)CCOc1cc(Br)c(F)c(N)c1[N+](=O)[O-].
What is the InChIKey of 3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline?
The InChIKey is SMZCMIYMWVOQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN3O3/c1-14(2)3-4-18-7-5-6(11)8(12)9(13)10(7)15(16)17/h5H,3-4,13H2,1-2H3.
What are the key properties of 3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline?
3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline has a molecular weight of 322.13 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(dimethylamino)ethoxy]-2-fluoro-6-nitroaniline is sourced from PubChem (CID 156868395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).