N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline

C13H10BrFN2O2 — CID 43763322

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline
SMILESO=[N+]([O-])c1cc(CNc2ccccc2F)ccc1Br
InChIInChI=1S/C13H10BrFN2O2/c14-10-6-5-9(7-13(10)17(18)19)8-16-12-4-2-1-3-11(12)15/h1-7,16H,8H2
InChIKeyVDRUUXSRLLMXBM-UHFFFAOYSA-N
MW325.14 g/mol
LogP4.11
Rot. Bonds4

About N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline

N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline (PubChem CID 43763322) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline
PubChem CID43763322
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline
SMILESO=[N+]([O-])c1cc(CNc2ccccc2F)ccc1Br
InChIInChI=1S/C13H10BrFN2O2/c14-10-6-5-9(7-13(10)17(18)19)8-16-12-4-2-1-3-11(12)15/h1-7,16H,8H2
InChIKeyVDRUUXSRLLMXBM-UHFFFAOYSA-N
XLogP4.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 54.11
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

N-[(4-bromo-3-nitrophenyl)methyl]-2,4,5-trifluoroaniline
CID 62816584
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline
CID 43764517
N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline
CID 43779792
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline
CID 43758210
N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline
CID 43758693
N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
CID 103350497
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol
CID 64794278
N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
CID 61401714
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219
1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene
CID 113335380

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline (CID 43763322) is N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline is O=[N+]([O-])c1cc(CNc2ccccc2F)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline?
The InChIKey is VDRUUXSRLLMXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-10-6-5-9(7-13(10)17(18)19)8-16-12-4-2-1-3-11(12)15/h1-7,16H,8H2.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline?
N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline has a molecular weight of 325.14 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline is sourced from PubChem (CID 43763322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).