[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate

C17H15FN2O5 — CID 7832893

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCc1ccc(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H15FN2O5/c1-11-6-7-13(9-14(11)18)19-16(21)10-25-17(22)8-12-4-2-3-5-15(12)20(23)24/h2-7,9H,8,10H2,1H3,(H,19,21)
InChIKeyQTVUMDYQIMTSRJ-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.77
Rot. Bonds6

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 7832893) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID7832893
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCc1ccc(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H15FN2O5/c1-11-6-7-13(9-14(11)18)19-16(21)10-25-17(22)8-12-4-2-3-5-15(12)20(23)24/h2-7,9H,8,10H2,1H3,(H,19,21)
InChIKeyQTVUMDYQIMTSRJ-UHFFFAOYSA-N
XLogP2.77
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.77
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-chloro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7833001
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-phenylacetate
CID 7874560
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2-nitrophenyl)acetate
CID 2091999
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7833036
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 8765971
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7758895
N-(3-chloro-4-methylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384920
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 8765919
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950680
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate
CID 7832920
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 40661980

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 7832893) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate is Cc1ccc(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is QTVUMDYQIMTSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5/c1-11-6-7-13(9-14(11)18)19-16(21)10-25-17(22)8-12-4-2-3-5-15(12)20(23)24/h2-7,9H,8,10H2,1H3,(H,19,21).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 346.31 g/mol, XLogP of 2.77, 6 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-(2-nitrophenyl)acetate is sourced from PubChem (CID 7832893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).