N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine

C15H14BrFN2O2 — CID 79699229

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
SMILESO=[N+]([O-])c1ccc(CCNCc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C15H14BrFN2O2/c16-13-7-12(8-14(17)9-13)10-18-6-5-11-1-3-15(4-2-11)19(20)21/h1-4,7-9,18H,5-6,10H2
InChIKeyNJUNFRZCNQITDO-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.83
Rot. Bonds6

About N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine

N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine (PubChem CID 79699229) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
PubChem CID79699229
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
SMILESO=[N+]([O-])c1ccc(CCNCc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C15H14BrFN2O2/c16-13-7-12(8-14(17)9-13)10-18-6-5-11-1-3-15(4-2-11)19(20)21/h1-4,7-9,18H,5-6,10H2
InChIKeyNJUNFRZCNQITDO-UHFFFAOYSA-N
XLogP3.83
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 61218332
2-(4-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
CID 17367876
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
CID 17367548
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 114505284
4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60876728
N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 103350754

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine (CID 79699229) is N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine is O=[N+]([O-])c1ccc(CCNCc2cc(F)cc(Br)c2)cc1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine?
The InChIKey is NJUNFRZCNQITDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c16-13-7-12(8-14(17)9-13)10-18-6-5-11-1-3-15(4-2-11)19(20)21/h1-4,7-9,18H,5-6,10H2.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine?
N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine has a molecular weight of 353.19 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 79699229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).