N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline

C13H9BrClFN2O2 — CID 43686072

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H9BrClFN2O2/c14-10-5-8(1-3-11(10)16)7-17-12-6-9(15)2-4-13(12)18(19)20/h1-6,17H,7H2
InChIKeyGKSPFJJSQDJNGZ-UHFFFAOYSA-N
MW359.58 g/mol
LogP4.76
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline

N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline (PubChem CID 43686072) has the molecular formula C13H9BrClFN2O2 and a molecular weight of 359.58 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
PubChem CID43686072
Molecular FormulaC13H9BrClFN2O2
Molecular Weight359.58 g/mol
Exact Mass357.95
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H9BrClFN2O2/c14-10-5-8(1-3-11(10)16)7-17-12-6-9(15)2-4-13(12)18(19)20/h1-6,17H,7H2
InChIKeyGKSPFJJSQDJNGZ-UHFFFAOYSA-N
XLogP4.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 54.76
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-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912
5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
CID 24903008
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline
CID 106816332
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116
N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
CID 115471828
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline
CID 102832265
N-[(3-chlorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707301
N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline
CID 43758693
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
CID 107591900

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline (CID 43686072) is N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline is O=[N+]([O-])c1ccc(Cl)cc1NCc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline?
The InChIKey is GKSPFJJSQDJNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2O2/c14-10-5-8(1-3-11(10)16)7-17-12-6-9(15)2-4-13(12)18(19)20/h1-6,17H,7H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline?
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline has a molecular weight of 359.58 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline is sourced from PubChem (CID 43686072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).