N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide

C17H13ClFN3O4 — CID 7846208

IUPACN-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
SMILESN#CCCN(C(=O)COc1cc(F)ccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C17H13ClFN3O4/c18-12-3-1-4-14(9-12)21(8-2-7-20)17(23)11-26-16-10-13(19)5-6-15(16)22(24)25/h1,3-6,9-10H,2,8,11H2
InChIKeyGHDXWFDVHDWNDT-UHFFFAOYSA-N
MW377.76 g/mol
LogP3.71
Rot. Bonds7

About N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide

N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide (PubChem CID 7846208) has the molecular formula C17H13ClFN3O4 and a molecular weight of 377.76 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
PubChem CID7846208
Molecular FormulaC17H13ClFN3O4
Molecular Weight377.76 g/mol
Exact Mass377.06
IUPAC NameN-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
SMILESN#CCCN(C(=O)COc1cc(F)ccc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C17H13ClFN3O4/c18-12-3-1-4-14(9-12)21(8-2-7-20)17(23)11-26-16-10-13(19)5-6-15(16)22(24)25/h1,3-6,9-10H,2,8,11H2
InChIKeyGHDXWFDVHDWNDT-UHFFFAOYSA-N
XLogP3.71
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.76
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chlorophenyl)-N-(2-cyanoethyl)-2-(4-cyanophenoxy)acetamide
CID 2469813
2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-phenylacetamide
CID 2690888
2-(4-chloro-2-nitrophenoxy)-N,N-bis(2-cyanoethyl)acetamide
CID 38930573
2-(2-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 43036548
2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-propan-2-ylacetamide
CID 78911810
2-(2-bromo-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 4844962
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 29357817
2-(2-chloro-4-nitrophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 24569443
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16528122
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 7846282
2-(2-acetyl-4-fluorophenoxy)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 112818988
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 43051020

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
The IUPAC name of N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide (CID 7846208) is N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
The canonical SMILES for N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide is N#CCCN(C(=O)COc1cc(F)ccc1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
The InChIKey is GHDXWFDVHDWNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O4/c18-12-3-1-4-14(9-12)21(8-2-7-20)17(23)11-26-16-10-13(19)5-6-15(16)22(24)25/h1,3-6,9-10H,2,8,11H2.
What are the key properties of N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide has a molecular weight of 377.76 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(5-fluoro-2-nitrophenoxy)acetamide is sourced from PubChem (CID 7846208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).