4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline

C14H11BrClFN2O2 — CID 43791218

IUPAC4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1ccc(Br)cc1[N+](=O)[O-])c1ccc(F)cc1Cl
InChIInChI=1S/C14H11BrClFN2O2/c1-8(11-4-3-10(17)7-12(11)16)18-13-5-2-9(15)6-14(13)19(20)21/h2-8,18H,1H3
InChIKeyKONSMPRMGFNKGM-UHFFFAOYSA-N
MW373.61 g/mol
LogP5.32
Rot. Bonds4

About 4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline

4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline (PubChem CID 43791218) has the molecular formula C14H11BrClFN2O2 and a molecular weight of 373.61 g/mol. Its IUPAC name is 4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline
PubChem CID43791218
Molecular FormulaC14H11BrClFN2O2
Molecular Weight373.61 g/mol
Exact Mass371.97
IUPAC Name4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1ccc(Br)cc1[N+](=O)[O-])c1ccc(F)cc1Cl
InChIInChI=1S/C14H11BrClFN2O2/c1-8(11-4-3-10(17)7-12(11)16)18-13-5-2-9(15)6-14(13)19(20)21/h2-8,18H,1H3
InChIKeyKONSMPRMGFNKGM-UHFFFAOYSA-N
XLogP5.32
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.61
LogP ≤ 55.32
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline?
The IUPAC name of 4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline (CID 43791218) is 4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline is CC(Nc1ccc(Br)cc1[N+](=O)[O-])c1ccc(F)cc1Cl.
What is the InChIKey of 4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline?
The InChIKey is KONSMPRMGFNKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFN2O2/c1-8(11-4-3-10(17)7-12(11)16)18-13-5-2-9(15)6-14(13)19(20)21/h2-8,18H,1H3.
What are the key properties of 4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline?
4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline has a molecular weight of 373.61 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 43791218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).