[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate

C19H19F2NO3 — CID 2479182

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H19F2NO3/c1-13(2)22(11-14-6-4-3-5-7-14)18(23)12-25-19(24)16-9-8-15(20)10-17(16)21/h3-10,13H,11-12H2,1-2H3
InChIKeyACDQALRYPWVMBF-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.56
Rot. Bonds6

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2479182) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2479182
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H19F2NO3/c1-13(2)22(11-14-6-4-3-5-7-14)18(23)12-25-19(24)16-9-8-15(20)10-17(16)21/h3-10,13H,11-12H2,1-2H3
InChIKeyACDQALRYPWVMBF-UHFFFAOYSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate (CID 2479182) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(F)cc1F.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is ACDQALRYPWVMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-13(2)22(11-14-6-4-3-5-7-14)18(23)12-25-19(24)16-9-8-15(20)10-17(16)21/h3-10,13H,11-12H2,1-2H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 347.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2479182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).