4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline

C14H11BrF2N2O2 — CID 65467344

IUPAC4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline
SMILESCc1ccc(CNc2c(F)cc(Br)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrF2N2O2/c1-8-2-3-9(4-13(8)19(20)21)7-18-14-11(16)5-10(15)6-12(14)17/h2-6,18H,7H2,1H3
InChIKeyCBQNWUZJFOYZOF-UHFFFAOYSA-N
MW357.15 g/mol
LogP4.56
Rot. Bonds4

About 4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline

4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline (PubChem CID 65467344) has the molecular formula C14H11BrF2N2O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is 4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline
PubChem CID65467344
Molecular FormulaC14H11BrF2N2O2
Molecular Weight357.15 g/mol
Exact Mass356.00
IUPAC Name4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline
SMILESCc1ccc(CNc2c(F)cc(Br)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrF2N2O2/c1-8-2-3-9(4-13(8)19(20)21)7-18-14-11(16)5-10(15)6-12(14)17/h2-6,18H,7H2,1H3
InChIKeyCBQNWUZJFOYZOF-UHFFFAOYSA-N
XLogP4.56
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 54.56
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-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 43780849
4-bromo-N-[(3-chloro-4-methylphenyl)methyl]-2,6-difluoroaniline
CID 106816892
3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 82860216
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
2-chloro-5-fluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 107527402
2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43778292
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720069
2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
CID 81310409
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
CID 107591900
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 60720615

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
The IUPAC name of 4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline (CID 65467344) is 4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline is Cc1ccc(CNc2c(F)cc(Br)cc2F)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
The InChIKey is CBQNWUZJFOYZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O2/c1-8-2-3-9(4-13(8)19(20)21)7-18-14-11(16)5-10(15)6-12(14)17/h2-6,18H,7H2,1H3.
What are the key properties of 4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline?
4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline has a molecular weight of 357.15 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-difluoro-N-[(4-methyl-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 65467344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).