2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid

C21H26FNO3 — CID 138694272

IUPAC2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid
SMILESCC(C)(OCC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26FNO3/c1-21(2,26-16-20(24)25)19(22)15-23(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3,(H,24,25)
InChIKeyMXKNQEZWJSREJD-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.91
Rot. Bonds10

About 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid

2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid (PubChem CID 138694272) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid
PubChem CID138694272
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid
SMILESCC(C)(OCC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26FNO3/c1-21(2,26-16-20(24)25)19(22)15-23(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3,(H,24,25)
InChIKeyMXKNQEZWJSREJD-UHFFFAOYSA-N
XLogP3.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid?
The IUPAC name of 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid (CID 138694272) is 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid?
The canonical SMILES for 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid is CC(C)(OCC(=O)O)C(F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid?
The InChIKey is MXKNQEZWJSREJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-21(2,26-16-20(24)25)19(22)15-23(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid?
2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid has a molecular weight of 359.44 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetic acid is sourced from PubChem (CID 138694272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).