[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate

C17H15FN2O5 — CID 18148864

IUPAC[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H15FN2O5/c1-10-7-8-12(9-14(10)18)19-16(21)11(2)25-17(22)13-5-3-4-6-15(13)20(23)24/h3-9,11H,1-2H3,(H,19,21)
InChIKeyFUMMXGHZCSIGBD-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.23
Rot. Bonds5

About [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate

[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate (PubChem CID 18148864) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
PubChem CID18148864
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H15FN2O5/c1-10-7-8-12(9-14(10)18)19-16(21)11(2)25-17(22)13-5-3-4-6-15(13)20(23)24/h3-9,11H,1-2H3,(H,19,21)
InChIKeyFUMMXGHZCSIGBD-UHFFFAOYSA-N
XLogP3.23
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.23
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

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7798013
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148870
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535184
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091800
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938861
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306412
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625467
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 16796735
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549791
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062263
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46626538

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate?
The IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate (CID 18148864) is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate.
What is the SMILES notation for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate?
The canonical SMILES for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate is Cc1ccc(NC(=O)C(C)OC(=O)c2ccccc2[N+](=O)[O-])cc1F.
What is the InChIKey of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate?
The InChIKey is FUMMXGHZCSIGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5/c1-10-7-8-12(9-14(10)18)19-16(21)11(2)25-17(22)13-5-3-4-6-15(13)20(23)24/h3-9,11H,1-2H3,(H,19,21).
What are the key properties of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate?
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate has a molecular weight of 346.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate is sourced from PubChem (CID 18148864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).