[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate

C20H22FNO3 — CID 8807880

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)N(C)Cc2ccccc2F)c(C)c1
InChIInChI=1S/C20H22FNO3/c1-13-9-14(2)19(15(3)10-13)20(24)25-12-18(23)22(4)11-16-7-5-6-8-17(16)21/h5-10H,11-12H2,1-4H3
InChIKeyXDGZYPMSIYRXRY-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.57
Rot. Bonds5

About [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate (PubChem CID 8807880) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
PubChem CID8807880
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)N(C)Cc2ccccc2F)c(C)c1
InChIInChI=1S/C20H22FNO3/c1-13-9-14(2)19(15(3)10-13)20(24)25-12-18(23)22(4)11-16-7-5-6-8-17(16)21/h5-10H,11-12H2,1-4H3
InChIKeyXDGZYPMSIYRXRY-UHFFFAOYSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate with MolForge

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Related Compounds

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511813
N-[(2-fluorophenyl)methyl]-N-methyl-2-(2,4,6-trimethylphenoxy)acetamide
CID 112789802
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 43033076
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 55401198
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 55401370
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346520
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845273
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807876
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 55459905
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563364
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] cyclopropanecarboxylate
CID 55401435
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55398107

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate (CID 8807880) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OCC(=O)N(C)Cc2ccccc2F)c(C)c1.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The InChIKey is XDGZYPMSIYRXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-13-9-14(2)19(15(3)10-13)20(24)25-12-18(23)22(4)11-16-7-5-6-8-17(16)21/h5-10H,11-12H2,1-4H3.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate has a molecular weight of 343.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 8807880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).