N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine

C11H14BrFN2O3 — CID 43379417

IUPACN-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine
SMILESCC(C)NCCOc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrFN2O3/c1-7(2)14-3-4-18-11-9(12)5-8(13)6-10(11)15(16)17/h5-7,14H,3-4H2,1-2H3
InChIKeyBSXLKNGYTFZQDF-UHFFFAOYSA-N
MW321.15 g/mol
LogP2.87
Rot. Bonds6

About N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine

N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine (PubChem CID 43379417) has the molecular formula C11H14BrFN2O3 and a molecular weight of 321.15 g/mol. Its IUPAC name is N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine
PubChem CID43379417
Molecular FormulaC11H14BrFN2O3
Molecular Weight321.15 g/mol
Exact Mass320.02
IUPAC NameN-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine
SMILESCC(C)NCCOc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrFN2O3/c1-7(2)14-3-4-18-11-9(12)5-8(13)6-10(11)15(16)17/h5-7,14H,3-4H2,1-2H3
InChIKeyBSXLKNGYTFZQDF-UHFFFAOYSA-N
XLogP2.87
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylpropan-1-ol
CID 113343635
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379449
3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015946
1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene
CID 103066054
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622272
ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
CID 43092999
4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid
CID 77074661
[4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-2-pyridinyl]hydrazine
CID 62466110
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-cyclopentylpropan-2-ol
CID 103160498
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine
CID 113420698
5-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
CID 79760663

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine?
The IUPAC name of N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine (CID 43379417) is N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine.
What is the SMILES notation for N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine?
The canonical SMILES for N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine is CC(C)NCCOc1c(Br)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine?
The InChIKey is BSXLKNGYTFZQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O3/c1-7(2)14-3-4-18-11-9(12)5-8(13)6-10(11)15(16)17/h5-7,14H,3-4H2,1-2H3.
What are the key properties of N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine?
N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine has a molecular weight of 321.15 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine is sourced from PubChem (CID 43379417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).