methyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate

C17H15F2NO3 — CID 46230259

IUPACmethyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(C)=O)c(F)c1
InChIInChI=1S/C17H15F2NO3/c1-10(21)20-9-12-7-6-11(8-15(12)19)13-4-3-5-14(18)16(13)17(22)23-2/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyXPDWLANEBFRAMZ-UHFFFAOYSA-N
MW319.31 g/mol
LogP3.05
Rot. Bonds4

About methyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate

methyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate (PubChem CID 46230259) has the molecular formula C17H15F2NO3 and a molecular weight of 319.31 g/mol. Its IUPAC name is methyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate
PubChem CID46230259
Molecular FormulaC17H15F2NO3
Molecular Weight319.31 g/mol
Exact Mass319.10
IUPAC Namemethyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(C)=O)c(F)c1
InChIInChI=1S/C17H15F2NO3/c1-10(21)20-9-12-7-6-11(8-15(12)19)13-4-3-5-14(18)16(13)17(22)23-2/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyXPDWLANEBFRAMZ-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate (CID 46230259) is methyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(C)=O)c(F)c1.
What is the InChIKey of methyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate?
The InChIKey is XPDWLANEBFRAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3/c1-10(21)20-9-12-7-6-11(8-15(12)19)13-4-3-5-14(18)16(13)17(22)23-2/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of methyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate?
methyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate has a molecular weight of 319.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(acetamidomethyl)-3-fluorophenyl]-6-fluorobenzoate is sourced from PubChem (CID 46230259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).