3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine

C11H14BrFN2O3 — CID 103483520

IUPAC3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine
SMILESCCNCCCOc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrFN2O3/c1-2-14-4-3-5-18-11-7-9(13)8(12)6-10(11)15(16)17/h6-7,14H,2-5H2,1H3
InChIKeySNBRFVUAKIGECQ-UHFFFAOYSA-N
MW321.15 g/mol
LogP2.87
Rot. Bonds7

About 3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine

3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine (PubChem CID 103483520) has the molecular formula C11H14BrFN2O3 and a molecular weight of 321.15 g/mol. Its IUPAC name is 3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine
PubChem CID103483520
Molecular FormulaC11H14BrFN2O3
Molecular Weight321.15 g/mol
Exact Mass320.02
IUPAC Name3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine
SMILESCCNCCCOc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrFN2O3/c1-2-14-4-3-5-18-11-7-9(13)8(12)6-10(11)15(16)17/h6-7,14H,2-5H2,1H3
InChIKeySNBRFVUAKIGECQ-UHFFFAOYSA-N
XLogP2.87
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 116739714
6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
CID 106802191
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
CID 103483442
2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile
CID 103484010
3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 62098666
N-ethyl-2-(4-methoxy-2-nitrophenoxy)ethanamine
CID 29015980
2-[2-(4-bromo-5-fluoro-2-nitrophenoxy)ethoxy]ethanesulfonamide
CID 103484224
1-bromo-2-fluoro-5-(fluoromethoxy)-4-nitrobenzene
CID 118807797

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine?
The IUPAC name of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine (CID 103483520) is 3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine.
What is the SMILES notation for 3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine?
The canonical SMILES for 3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine is CCNCCCOc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine?
The InChIKey is SNBRFVUAKIGECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O3/c1-2-14-4-3-5-18-11-7-9(13)8(12)6-10(11)15(16)17/h6-7,14H,2-5H2,1H3.
What are the key properties of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine?
3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine has a molecular weight of 321.15 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine is sourced from PubChem (CID 103483520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).