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

C15H14BrFN2O2 — CID 65437274

IUPAC4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline
SMILESCCC(Nc1ccc(Br)c(F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14BrFN2O2/c1-2-15(10-4-3-5-12(8-10)19(20)21)18-11-6-7-13(16)14(17)9-11/h3-9,15,18H,2H2,1H3
InChIKeyIUAUZUSGNGXJDU-UHFFFAOYSA-N
MW353.19 g/mol
LogP5.06
Rot. Bonds5

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

4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline (PubChem CID 65437274) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline
PubChem CID65437274
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline
SMILESCCC(Nc1ccc(Br)c(F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14BrFN2O2/c1-2-15(10-4-3-5-12(8-10)19(20)21)18-11-6-7-13(16)14(17)9-11/h3-9,15,18H,2H2,1H3
InChIKeyIUAUZUSGNGXJDU-UHFFFAOYSA-N
XLogP5.06
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.19
LogP ≤ 55.06
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 4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]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

3-bromo-N-[1-(3-fluorophenyl)propyl]-4-nitroaniline
CID 114871770
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline
CID 79753302
N-[1-(3-bromophenyl)propyl]-4-nitroaniline
CID 43785825
2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline
CID 43246208
2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133318
N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline
CID 63454533
N-[1-(3-fluorophenyl)propyl]-4-methyl-3-nitroaniline
CID 114871280
3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline
CID 82863384
N-[1-(3-bromophenyl)propyl]-3-chloro-4-nitroaniline
CID 82865451
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine
CID 79046608

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline?
The IUPAC name of 4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline (CID 65437274) is 4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline.
What is the SMILES notation for 4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline?
The canonical SMILES for 4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline is CCC(Nc1ccc(Br)c(F)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline?
The InChIKey is IUAUZUSGNGXJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-2-15(10-4-3-5-12(8-10)19(20)21)18-11-6-7-13(16)14(17)9-11/h3-9,15,18H,2H2,1H3.
What are the key properties of 4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline?
4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline has a molecular weight of 353.19 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline is sourced from PubChem (CID 65437274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).