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

C14H12BrFN2O2 — CID 104777865

IUPAC3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESO=[N+]([O-])c1ccccc1CCNc1ccc(F)c(Br)c1
InChIInChI=1S/C14H12BrFN2O2/c15-12-9-11(5-6-13(12)16)17-8-7-10-3-1-2-4-14(10)18(19)20/h1-6,9,17H,7-8H2
InChIKeyAKAAQXHZTUVHBF-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.15
Rot. Bonds5

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

3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline (PubChem CID 104777865) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
PubChem CID104777865
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Name3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESO=[N+]([O-])c1ccccc1CCNc1ccc(F)c(Br)c1
InChIInChI=1S/C14H12BrFN2O2/c15-12-9-11(5-6-13(12)16)17-8-7-10-3-1-2-4-14(10)18(19)20/h1-6,9,17H,7-8H2
InChIKeyAKAAQXHZTUVHBF-UHFFFAOYSA-N
XLogP4.15
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.15
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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Related Compounds

3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349431
N-(3-bromo-4-fluorophenyl)-2-(2-nitrophenyl)acetamide
CID 115661368
5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062280
5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107592138
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
CID 104775794
3-fluoro-5-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 79054676
N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide
CID 115663224
2-bromo-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062431
2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63490060
N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine
CID 107804837
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219
3-bromo-4-nitro-N-(3-phenylpropyl)aniline
CID 82862052

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline (CID 104777865) is 3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline is O=[N+]([O-])c1ccccc1CCNc1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline?
The InChIKey is AKAAQXHZTUVHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c15-12-9-11(5-6-13(12)16)17-8-7-10-3-1-2-4-14(10)18(19)20/h1-6,9,17H,7-8H2.
What are the key properties of 3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline?
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline has a molecular weight of 339.16 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 104777865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).