[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate

C16H12ClFN2O5 — CID 2616422

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1F
InChIInChI=1S/C16H12ClFN2O5/c1-9-2-3-10(6-14(9)18)19-15(21)8-25-16(22)12-5-4-11(20(23)24)7-13(12)17/h2-7H,8H2,1H3,(H,19,21)
InChIKeyHSPHBGQSHWZAQS-UHFFFAOYSA-N
MW366.73 g/mol
LogP3.49
Rot. Bonds5

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2616422) has the molecular formula C16H12ClFN2O5 and a molecular weight of 366.73 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID2616422
Molecular FormulaC16H12ClFN2O5
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1F
InChIInChI=1S/C16H12ClFN2O5/c1-9-2-3-10(6-14(9)18)19-15(21)8-25-16(22)12-5-4-11(20(23)24)7-13(12)17/h2-7H,8H2,1H3,(H,19,21)
InChIKeyHSPHBGQSHWZAQS-UHFFFAOYSA-N
XLogP3.49
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 53.49
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'}

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570088
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2684946
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149020
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616418
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993772
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630965
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 2616422) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is HSPHBGQSHWZAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O5/c1-9-2-3-10(6-14(9)18)19-15(21)8-25-16(22)12-5-4-11(20(23)24)7-13(12)17/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 366.73 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2616422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).