N-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline

C14H11Cl2FN2O2 — CID 58707340

IUPACN-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline
SMILESCC(Nc1cc(F)ccc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H11Cl2FN2O2/c1-8(9-4-10(15)6-11(16)5-9)18-13-7-12(17)2-3-14(13)19(20)21/h2-8,18H,1H3
InChIKeyNHXLARZLGLHOQU-UHFFFAOYSA-N
MW329.16 g/mol
LogP5.21
Rot. Bonds4

About N-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline

N-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline (PubChem CID 58707340) has the molecular formula C14H11Cl2FN2O2 and a molecular weight of 329.16 g/mol. Its IUPAC name is N-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline
PubChem CID58707340
Molecular FormulaC14H11Cl2FN2O2
Molecular Weight329.16 g/mol
Exact Mass328.02
IUPAC NameN-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline
SMILESCC(Nc1cc(F)ccc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H11Cl2FN2O2/c1-8(9-4-10(15)6-11(16)5-9)18-13-7-12(17)2-3-14(13)19(20)21/h2-8,18H,1H3
InChIKeyNHXLARZLGLHOQU-UHFFFAOYSA-N
XLogP5.21
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.16
LogP ≤ 55.21
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'}

Analyze N-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
The IUPAC name of N-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline (CID 58707340) is N-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for N-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for N-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline is CC(Nc1cc(F)ccc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
The InChIKey is NHXLARZLGLHOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2O2/c1-8(9-4-10(15)6-11(16)5-9)18-13-7-12(17)2-3-14(13)19(20)21/h2-8,18H,1H3.
What are the key properties of N-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
N-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline has a molecular weight of 329.16 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dichlorophenyl)ethyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 58707340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).