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

C14H12BrFN2O2 — CID 63062280

IUPAC5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESO=[N+]([O-])c1ccccc1CCNc1cc(Br)ccc1F
InChIInChI=1S/C14H12BrFN2O2/c15-11-5-6-12(16)13(9-11)17-8-7-10-3-1-2-4-14(10)18(19)20/h1-6,9,17H,7-8H2
InChIKeyKHCIIZQMQJTCFA-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.15
Rot. Bonds5

About 5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline

5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline (PubChem CID 63062280) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
PubChem CID63062280
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Name5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESO=[N+]([O-])c1ccccc1CCNc1cc(Br)ccc1F
InChIInChI=1S/C14H12BrFN2O2/c15-11-5-6-12(16)13(9-11)17-8-7-10-3-1-2-4-14(10)18(19)20/h1-6,9,17H,7-8H2
InChIKeyKHCIIZQMQJTCFA-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'}

Analyze 5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 43555271
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107592138
2-bromo-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062431
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452
2,5-difluoro-N-[(2-nitrophenyl)methyl]aniline
CID 28574528
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-nitroaniline
CID 115469570
4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107635333
3-fluoro-5-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 79054676
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114380977
4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 29033812

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline?
The IUPAC name of 5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline (CID 63062280) is 5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline is O=[N+]([O-])c1ccccc1CCNc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline?
The InChIKey is KHCIIZQMQJTCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c15-11-5-6-12(16)13(9-11)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 5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline?
5-bromo-2-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 5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 63062280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).