N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline

C13H9BrF2N2O2 — CID 103587176

IUPACN-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline
SMILESCc1cc(F)c(Nc2ccc(Br)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C13H9BrF2N2O2/c1-7-4-10(16)12(6-9(7)15)17-11-3-2-8(14)5-13(11)18(19)20/h2-6,17H,1H3
InChIKeyVJFYOITXMSNIIF-UHFFFAOYSA-N
MW343.13 g/mol
LogP4.69
Rot. Bonds3

About N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline

N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline (PubChem CID 103587176) has the molecular formula C13H9BrF2N2O2 and a molecular weight of 343.13 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline
PubChem CID103587176
Molecular FormulaC13H9BrF2N2O2
Molecular Weight343.13 g/mol
Exact Mass341.98
IUPAC NameN-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline
SMILESCc1cc(F)c(Nc2ccc(Br)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C13H9BrF2N2O2/c1-7-4-10(16)12(6-9(7)15)17-11-3-2-8(14)5-13(11)18(19)20/h2-6,17H,1H3
InChIKeyVJFYOITXMSNIIF-UHFFFAOYSA-N
XLogP4.69
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 54.69
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-2-nitrophenyl)-2-fluoro-4-methylaniline
CID 63462666
5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457
N-(4-bromo-2-nitrophenyl)-4-chloro-2-fluoroaniline
CID 63463983
N-(4-bromo-2-nitrophenyl)-3-fluoro-2-methylaniline
CID 55193169
N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585093
N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline
CID 114257963
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline
CID 63462521
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile
CID 63462861
N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4824317
4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103586124

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline (CID 103587176) is N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline is Cc1cc(F)c(Nc2ccc(Br)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline?
The InChIKey is VJFYOITXMSNIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O2/c1-7-4-10(16)12(6-9(7)15)17-11-3-2-8(14)5-13(11)18(19)20/h2-6,17H,1H3.
What are the key properties of N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline?
N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline has a molecular weight of 343.13 g/mol, XLogP of 4.69, 3 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)-2,5-difluoro-4-methylaniline is sourced from PubChem (CID 103587176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).