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

C17H18FNO2 — CID 18476045

IUPACmethyl 5-(aminomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate
SMILESCOC(=O)c1cc(CN)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C17H18FNO2/c1-21-17(20)16-10-13(11-19)3-7-14(16)6-2-12-4-8-15(18)9-5-12/h3-5,7-10H,2,6,11,19H2,1H3
InChIKeyZRKPXLQEIIRUBU-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.86
Rot. Bonds5

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

methyl 5-(aminomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate (PubChem CID 18476045) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate
PubChem CID18476045
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Namemethyl 5-(aminomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate
SMILESCOC(=O)c1cc(CN)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C17H18FNO2/c1-21-17(20)16-10-13(11-19)3-7-14(16)6-2-12-4-8-15(18)9-5-12/h3-5,7-10H,2,6,11,19H2,1H3
InChIKeyZRKPXLQEIIRUBU-UHFFFAOYSA-N
XLogP2.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate?
The IUPAC name of methyl 5-(aminomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate (CID 18476045) is methyl 5-(aminomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate.
What is the SMILES notation for methyl 5-(aminomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate?
The canonical SMILES for methyl 5-(aminomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate is COC(=O)c1cc(CN)ccc1CCc1ccc(F)cc1.
What is the InChIKey of methyl 5-(aminomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate?
The InChIKey is ZRKPXLQEIIRUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-21-17(20)16-10-13(11-19)3-7-14(16)6-2-12-4-8-15(18)9-5-12/h3-5,7-10H,2,6,11,19H2,1H3.
What are the key properties of methyl 5-(aminomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate?
methyl 5-(aminomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate has a molecular weight of 287.33 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate is sourced from PubChem (CID 18476045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).