5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline

C14H12ClFN2O3 — CID 2855013

IUPAC5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCCOc1ccc(F)cc1
InChIInChI=1S/C14H12ClFN2O3/c15-10-1-6-14(18(19)20)13(9-10)17-7-8-21-12-4-2-11(16)3-5-12/h1-6,9,17H,7-8H2
InChIKeyLMZARVNLXUEYCP-UHFFFAOYSA-N
MW310.71 g/mol
LogP3.88
Rot. Bonds6

About 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline

5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline (PubChem CID 2855013) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline
PubChem CID2855013
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCCOc1ccc(F)cc1
InChIInChI=1S/C14H12ClFN2O3/c15-10-1-6-14(18(19)20)13(9-10)17-7-8-21-12-4-2-11(16)3-5-12/h1-6,9,17H,7-8H2
InChIKeyLMZARVNLXUEYCP-UHFFFAOYSA-N
XLogP3.88
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline
CID 63237720
N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline
CID 2848518
2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline
CID 81280909
N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline
CID 63238025
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-nitroaniline
CID 115469570
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791322
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
2-[2-(5-chloro-2-nitroanilino)ethoxy]acetamide
CID 106239649
N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40677192
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline
CID 116737071
5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline
CID 3817557

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline (CID 2855013) is 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline is O=[N+]([O-])c1ccc(Cl)cc1NCCOc1ccc(F)cc1.
What is the InChIKey of 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline?
The InChIKey is LMZARVNLXUEYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c15-10-1-6-14(18(19)20)13(9-10)17-7-8-21-12-4-2-11(16)3-5-12/h1-6,9,17H,7-8H2.
What are the key properties of 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline?
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline has a molecular weight of 310.71 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline is sourced from PubChem (CID 2855013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).