2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline

C13H8BrCl2FN2O2 — CID 107611307

IUPAC2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline
SMILESO=[N+]([O-])c1ccc(CNc2c(Cl)cc(F)cc2Br)c(Cl)c1
InChIInChI=1S/C13H8BrCl2FN2O2/c14-10-3-8(17)4-12(16)13(10)18-6-7-1-2-9(19(20)21)5-11(7)15/h1-5,18H,6H2
InChIKeyALRAHYMMMPQCQV-UHFFFAOYSA-N
MW394.03 g/mol
LogP5.42
Rot. Bonds4

About 2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline

2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline (PubChem CID 107611307) has the molecular formula C13H8BrCl2FN2O2 and a molecular weight of 394.03 g/mol. Its IUPAC name is 2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline
PubChem CID107611307
Molecular FormulaC13H8BrCl2FN2O2
Molecular Weight394.03 g/mol
Exact Mass391.91
IUPAC Name2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline
SMILESO=[N+]([O-])c1ccc(CNc2c(Cl)cc(F)cc2Br)c(Cl)c1
InChIInChI=1S/C13H8BrCl2FN2O2/c14-10-3-8(17)4-12(16)13(10)18-6-7-1-2-9(19(20)21)5-11(7)15/h1-5,18H,6H2
InChIKeyALRAHYMMMPQCQV-UHFFFAOYSA-N
XLogP5.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.03
LogP ≤ 55.42
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

2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63488167
2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 107610150
2-bromo-6-chloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107610595
2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63490140
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093
2-bromo-6-chloro-4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107610276
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260
N-(2-bromo-6-chloro-4-fluorophenyl)-4-nitrobenzamide
CID 103867738
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline
CID 65468429
2-chloro-4,6-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 82890271
4-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-3-fluorobenzamide
CID 107611393
2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107610737

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline?
The IUPAC name of 2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline (CID 107611307) is 2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline?
The canonical SMILES for 2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline is O=[N+]([O-])c1ccc(CNc2c(Cl)cc(F)cc2Br)c(Cl)c1.
What is the InChIKey of 2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline?
The InChIKey is ALRAHYMMMPQCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2FN2O2/c14-10-3-8(17)4-12(16)13(10)18-6-7-1-2-9(19(20)21)5-11(7)15/h1-5,18H,6H2.
What are the key properties of 2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline?
2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline has a molecular weight of 394.03 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 107611307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).