[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate

C16H19FN2O5 — CID 4239986

IUPAC[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate
SMILESO=C(COC(=O)CC1CCCCC1)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19FN2O5/c17-12-6-7-13(14(9-12)19(22)23)18-15(20)10-24-16(21)8-11-4-2-1-3-5-11/h6-7,9,11H,1-5,8,10H2,(H,18,20)
InChIKeyUNZGNAHQADDPGE-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.19
Rot. Bonds6

About [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate

[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate (PubChem CID 4239986) has the molecular formula C16H19FN2O5 and a molecular weight of 338.33 g/mol. Its IUPAC name is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate.

Molecular Properties

Compound Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate
PubChem CID4239986
Molecular FormulaC16H19FN2O5
Molecular Weight338.33 g/mol
Exact Mass338.13
IUPAC Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate
SMILESO=C(COC(=O)CC1CCCCC1)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19FN2O5/c17-12-6-7-13(14(9-12)19(22)23)18-15(20)10-24-16(21)8-11-4-2-1-3-5-11/h6-7,9,11H,1-5,8,10H2,(H,18,20)
InChIKeyUNZGNAHQADDPGE-UHFFFAOYSA-N
XLogP3.19
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
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'}

Analyze [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4026704
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 2617312
2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 16961109
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-cyclopentylacetate
CID 2617337
2-(azetidin-3-yl)-N-(4-fluoro-2-nitrophenyl)acetamide
CID 64615986
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4551993
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 4281873
N-(4-fluoro-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 61366590
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 4024306
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-cyclohexylacetate
CID 46794459
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate?
The IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate (CID 4239986) is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate.
What is the SMILES notation for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate?
The canonical SMILES for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate is O=C(COC(=O)CC1CCCCC1)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate?
The InChIKey is UNZGNAHQADDPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O5/c17-12-6-7-13(14(9-12)19(22)23)18-15(20)10-24-16(21)8-11-4-2-1-3-5-11/h6-7,9,11H,1-5,8,10H2,(H,18,20).
What are the key properties of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate?
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate has a molecular weight of 338.33 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate is sourced from PubChem (CID 4239986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).