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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Related Compounds

2-benzamidoethyl Benzoate
CID 5131781
Bradykinin B1 receptor antagonist 1
CID 10151875
3,3''-Difluoro-4''-({[1-(3,3,3-trifluoro-propionylamino)-cyclopropanecarbonyl]-amino}-methyl)-biphenyl-2-carboxylic acid methyl ester
CID 44418930
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
CID 10173772
Methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-[(perfluoropropanoyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 10196170
methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 10288906
Methyl 2-[4-[[[1-[(2,2-dichloroacetyl)amino]cyclopropanecarbonyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 16102883
methyl 2-[4-[(1R)-1-[[1-[(2-chloro-2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
CID 16102896
methyl 2-[4-[(1R)-1-[(1-acetamidocyclopropanecarbonyl)amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
CID 16102918
2'-(2-Fluoro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431342
benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002

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).