N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline

C13H9BrF2N2O2 — CID 103350543

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
SMILESO=[N+]([O-])c1cc(Br)cc(CNc2c(F)cccc2F)c1
InChIInChI=1S/C13H9BrF2N2O2/c14-9-4-8(5-10(6-9)18(19)20)7-17-13-11(15)2-1-3-12(13)16/h1-6,17H,7H2
InChIKeyAJTRUJZCTYKSPF-UHFFFAOYSA-N
MW343.13 g/mol
LogP4.25
Rot. Bonds4

About N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline

N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline (PubChem CID 103350543) has the molecular formula C13H9BrF2N2O2 and a molecular weight of 343.13 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
PubChem CID103350543
Molecular FormulaC13H9BrF2N2O2
Molecular Weight343.13 g/mol
Exact Mass341.98
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
SMILESO=[N+]([O-])c1cc(Br)cc(CNc2c(F)cccc2F)c1
InChIInChI=1S/C13H9BrF2N2O2/c14-9-4-8(5-10(6-9)18(19)20)7-17-13-11(15)2-1-3-12(13)16/h1-6,17H,7H2
InChIKeyAJTRUJZCTYKSPF-UHFFFAOYSA-N
XLogP4.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 54.25
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-fluoroaniline
CID 103350497
N-[(3-bromo-5-nitrophenyl)methyl]-4-chloroaniline
CID 103350487
2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107598763
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
CID 103350523
N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline
CID 103350517
N-[(3-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508
4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
CID 103350554
N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine
CID 103350889
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103350893
N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline
CID 103350428

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline (CID 103350543) is N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline is O=[N+]([O-])c1cc(Br)cc(CNc2c(F)cccc2F)c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline?
The InChIKey is AJTRUJZCTYKSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O2/c14-9-4-8(5-10(6-9)18(19)20)7-17-13-11(15)2-1-3-12(13)16/h1-6,17H,7H2.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline?
N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline has a molecular weight of 343.13 g/mol, XLogP of 4.25, 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]-2,6-difluoroaniline is sourced from PubChem (CID 103350543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).