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

C15H14BrFN2O2 — CID 114380977

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
SMILESO=[N+]([O-])c1cc(Br)ccc1CNCCc1ccccc1F
InChIInChI=1S/C15H14BrFN2O2/c16-13-6-5-12(15(9-13)19(20)21)10-18-8-7-11-3-1-2-4-14(11)17/h1-6,9,18H,7-8,10H2
InChIKeyVKHZQZZYRMCVRP-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.83
Rot. Bonds6

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

N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 114380977) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID114380977
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
SMILESO=[N+]([O-])c1cc(Br)ccc1CNCCc1ccccc1F
InChIInChI=1S/C15H14BrFN2O2/c16-13-6-5-12(15(9-13)19(20)21)10-18-8-7-11-3-1-2-4-14(11)17/h1-6,9,18H,7-8,10H2
InChIKeyVKHZQZZYRMCVRP-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

1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
CID 114381152
N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 114381150
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
N-[(2,5-difluorophenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63793575
2-(2-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43224384
3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
N-[(2-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 28582574
N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063144
N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 43462250
5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062280
2-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 17294165
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine (CID 114380977) is N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine is O=[N+]([O-])c1cc(Br)ccc1CNCCc1ccccc1F.
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine?
The InChIKey is VKHZQZZYRMCVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c16-13-6-5-12(15(9-13)19(20)21)10-18-8-7-11-3-1-2-4-14(11)17/h1-6,9,18H,7-8,10H2.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine?
N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)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-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 114380977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).