benzyl 2-(dibenzylamino)-3-fluorobutanoate

C25H26FNO2 — CID 19905134

IUPACbenzyl 2-(dibenzylamino)-3-fluorobutanoate
SMILESCC(F)C(C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H26FNO2/c1-20(26)24(25(28)29-19-23-15-9-4-10-16-23)27(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3
InChIKeyOKMGGBUJSWYSRE-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.16
Rot. Bonds9

About benzyl 2-(dibenzylamino)-3-fluorobutanoate

benzyl 2-(dibenzylamino)-3-fluorobutanoate (PubChem CID 19905134) has the molecular formula C25H26FNO2 and a molecular weight of 391.49 g/mol. Its IUPAC name is benzyl 2-(dibenzylamino)-3-fluorobutanoate.

Molecular Properties

Compound Namebenzyl 2-(dibenzylamino)-3-fluorobutanoate
PubChem CID19905134
Molecular FormulaC25H26FNO2
Molecular Weight391.49 g/mol
Exact Mass391.19
IUPAC Namebenzyl 2-(dibenzylamino)-3-fluorobutanoate
SMILESCC(F)C(C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H26FNO2/c1-20(26)24(25(28)29-19-23-15-9-4-10-16-23)27(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3
InChIKeyOKMGGBUJSWYSRE-UHFFFAOYSA-N
XLogP5.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 2-(dibenzylamino)-3-fluorobutanoate 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 benzyl 2-(dibenzylamino)-3-fluorobutanoate?
The IUPAC name of benzyl 2-(dibenzylamino)-3-fluorobutanoate (CID 19905134) is benzyl 2-(dibenzylamino)-3-fluorobutanoate.
What is the SMILES notation for benzyl 2-(dibenzylamino)-3-fluorobutanoate?
The canonical SMILES for benzyl 2-(dibenzylamino)-3-fluorobutanoate is CC(F)C(C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl 2-(dibenzylamino)-3-fluorobutanoate?
The InChIKey is OKMGGBUJSWYSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO2/c1-20(26)24(25(28)29-19-23-15-9-4-10-16-23)27(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3.
What are the key properties of benzyl 2-(dibenzylamino)-3-fluorobutanoate?
benzyl 2-(dibenzylamino)-3-fluorobutanoate has a molecular weight of 391.49 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(dibenzylamino)-3-fluorobutanoate is sourced from PubChem (CID 19905134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).