4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline

C14H11Cl2FN2O2 — CID 43785747

IUPAC4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline
SMILESCC(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H11Cl2FN2O2/c1-8(11-4-2-9(17)6-13(11)16)18-10-3-5-12(15)14(7-10)19(20)21/h2-8,18H,1H3
InChIKeyAFDMRDXADJZOHY-UHFFFAOYSA-N
MW329.16 g/mol
LogP5.21
Rot. Bonds4

About 4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline

4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline (PubChem CID 43785747) has the molecular formula C14H11Cl2FN2O2 and a molecular weight of 329.16 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline
PubChem CID43785747
Molecular FormulaC14H11Cl2FN2O2
Molecular Weight329.16 g/mol
Exact Mass328.02
IUPAC Name4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline
SMILESCC(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H11Cl2FN2O2/c1-8(11-4-2-9(17)6-13(11)16)18-10-3-5-12(15)14(7-10)19(20)21/h2-8,18H,1H3
InChIKeyAFDMRDXADJZOHY-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'}

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Related Compounds

N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43785537
2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol
CID 63066576
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline
CID 82774955
3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline
CID 82865314
N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 82775391
4-[1-(2-chloro-4-fluorophenyl)ethylamino]phenol
CID 43790400
N-[1-(2-chloro-4-fluorophenyl)ethyl]naphthalen-2-amine
CID 43780295
5-[1-(2-chloro-4-fluorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318208
5-[1-(2-chloro-4-fluorophenyl)ethylamino]-2-methylphenol
CID 107701003
5-[1-(2-chloro-4-fluorophenyl)ethylamino]-1,3-dihydrobenzimidazol-2-one
CID 43766489
2-chloro-4-fluoro-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43150386
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
CID 43766019

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline?
The IUPAC name of 4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline (CID 43785747) is 4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline.
What is the SMILES notation for 4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline?
The canonical SMILES for 4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline is CC(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1Cl.
What is the InChIKey of 4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline?
The InChIKey is AFDMRDXADJZOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2O2/c1-8(11-4-2-9(17)6-13(11)16)18-10-3-5-12(15)14(7-10)19(20)21/h2-8,18H,1H3.
What are the key properties of 4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline?
4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-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 4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline is sourced from PubChem (CID 43785747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).