methyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate

C16H16FNO2 — CID 22321920

IUPACmethyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate
SMILESCOC(=O)c1cc(N)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C16H16FNO2/c1-20-16(19)15-10-14(18)9-6-12(15)5-2-11-3-7-13(17)8-4-11/h3-4,6-10H,2,5,18H2,1H3
InChIKeyMYRQJZDDSGKOLL-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.98
Rot. Bonds4

About methyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate

methyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate (PubChem CID 22321920) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate
PubChem CID22321920
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Namemethyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate
SMILESCOC(=O)c1cc(N)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C16H16FNO2/c1-20-16(19)15-10-14(18)9-6-12(15)5-2-11-3-7-13(17)8-4-11/h3-4,6-10H,2,5,18H2,1H3
InChIKeyMYRQJZDDSGKOLL-UHFFFAOYSA-N
XLogP2.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate 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 methyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate?
The IUPAC name of methyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate (CID 22321920) is methyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate.
What is the SMILES notation for methyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate?
The canonical SMILES for methyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate is COC(=O)c1cc(N)ccc1CCc1ccc(F)cc1.
What is the InChIKey of methyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate?
The InChIKey is MYRQJZDDSGKOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-20-16(19)15-10-14(18)9-6-12(15)5-2-11-3-7-13(17)8-4-11/h3-4,6-10H,2,5,18H2,1H3.
What are the key properties of methyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate?
methyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate has a molecular weight of 273.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[2-(4-fluorophenyl)ethyl]benzoate is sourced from PubChem (CID 22321920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).