[2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate

C16H15FN2O4 — CID 91353870

IUPAC[2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate
SMILESCC(=O)Oc1cc([N+](=O)[O-])cc(F)c1N(C)Cc1ccccc1
InChIInChI=1S/C16H15FN2O4/c1-11(20)23-15-9-13(19(21)22)8-14(17)16(15)18(2)10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
InChIKeyDXLPDUQDBOWTBA-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.30
Rot. Bonds5

About [2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate

[2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate (PubChem CID 91353870) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate
PubChem CID91353870
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name[2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate
SMILESCC(=O)Oc1cc([N+](=O)[O-])cc(F)c1N(C)Cc1ccccc1
InChIInChI=1S/C16H15FN2O4/c1-11(20)23-15-9-13(19(21)22)8-14(17)16(15)18(2)10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
InChIKeyDXLPDUQDBOWTBA-UHFFFAOYSA-N
XLogP3.30
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate?
The IUPAC name of [2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate (CID 91353870) is [2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate?
The canonical SMILES for [2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate is CC(=O)Oc1cc([N+](=O)[O-])cc(F)c1N(C)Cc1ccccc1.
What is the InChIKey of [2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate?
The InChIKey is DXLPDUQDBOWTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4/c1-11(20)23-15-9-13(19(21)22)8-14(17)16(15)18(2)10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3.
What are the key properties of [2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate?
[2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate has a molecular weight of 318.30 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-3-fluoro-5-nitrophenyl] acetate is sourced from PubChem (CID 91353870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).