N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline

C13H10BrFN2O2 — CID 103350497

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
SMILESO=[N+]([O-])c1cc(Br)cc(CNc2ccccc2F)c1
InChIInChI=1S/C13H10BrFN2O2/c14-10-5-9(6-11(7-10)17(18)19)8-16-13-4-2-1-3-12(13)15/h1-7,16H,8H2
InChIKeyGJGHHZGGMBXUCZ-UHFFFAOYSA-N
MW325.14 g/mol
LogP4.11
Rot. Bonds4

About N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline

N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline (PubChem CID 103350497) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
PubChem CID103350497
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
SMILESO=[N+]([O-])c1cc(Br)cc(CNc2ccccc2F)c1
InChIInChI=1S/C13H10BrFN2O2/c14-10-5-9(6-11(7-10)17(18)19)8-16-13-4-2-1-3-12(13)15/h1-7,16H,8H2
InChIKeyGJGHHZGGMBXUCZ-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-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
CID 103350543
N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
CID 103350523
N-[(3-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508
N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline
CID 43763322
4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
CID 103350554
N-[(3-bromo-5-nitrophenyl)methyl]-4-chloroaniline
CID 103350487
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline
CID 103350428
N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
CID 61401714
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
2,3-difluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146149

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline (CID 103350497) is N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline is O=[N+]([O-])c1cc(Br)cc(CNc2ccccc2F)c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline?
The InChIKey is GJGHHZGGMBXUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-10-5-9(6-11(7-10)17(18)19)8-16-13-4-2-1-3-12(13)15/h1-7,16H,8H2.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline?
N-[(3-bromo-5-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-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline is sourced from PubChem (CID 103350497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).