2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline

C14H12BrFN2O2 — CID 43119303

IUPAC2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCC(Nc1ccc(F)cc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrFN2O2/c1-9(10-3-2-4-12(7-10)18(19)20)17-14-6-5-11(16)8-13(14)15/h2-9,17H,1H3
InChIKeyYOFROGWNZWQBEW-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.67
Rot. Bonds4

About 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline

2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline (PubChem CID 43119303) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline
PubChem CID43119303
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Name2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCC(Nc1ccc(F)cc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrFN2O2/c1-9(10-3-2-4-12(7-10)18(19)20)17-14-6-5-11(16)8-13(14)15/h2-9,17H,1H3
InChIKeyYOFROGWNZWQBEW-UHFFFAOYSA-N
XLogP4.67
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline?
The IUPAC name of 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline (CID 43119303) is 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline?
The canonical SMILES for 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline is CC(Nc1ccc(F)cc1Br)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline?
The InChIKey is YOFROGWNZWQBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-9(10-3-2-4-12(7-10)18(19)20)17-14-6-5-11(16)8-13(14)15/h2-9,17H,1H3.
What are the key properties of 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline?
2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline has a molecular weight of 339.16 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 43119303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).