methyl 4-acetamido-2,3,6-trifluorobenzoate

C10H8F3NO3 — CID 162354663

IUPACmethyl 4-acetamido-2,3,6-trifluorobenzoate
SMILESCOC(=O)c1c(F)cc(NC(C)=O)c(F)c1F
InChIInChI=1S/C10H8F3NO3/c1-4(15)14-6-3-5(11)7(10(16)17-2)9(13)8(6)12/h3H,1-2H3,(H,14,15)
InChIKeyGWQYENCGNYROIM-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.85
Rot. Bonds2

About methyl 4-acetamido-2,3,6-trifluorobenzoate

methyl 4-acetamido-2,3,6-trifluorobenzoate (PubChem CID 162354663) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is methyl 4-acetamido-2,3,6-trifluorobenzoate.

Molecular Properties

Compound Namemethyl 4-acetamido-2,3,6-trifluorobenzoate
PubChem CID162354663
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Namemethyl 4-acetamido-2,3,6-trifluorobenzoate
SMILESCOC(=O)c1c(F)cc(NC(C)=O)c(F)c1F
InChIInChI=1S/C10H8F3NO3/c1-4(15)14-6-3-5(11)7(10(16)17-2)9(13)8(6)12/h3H,1-2H3,(H,14,15)
InChIKeyGWQYENCGNYROIM-UHFFFAOYSA-N
XLogP1.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3,6-trifluoro-4-hydroxybenzoate
CID 131118987
methyl 2-acetamido-6-fluoro-4-(hydroxymethyl)benzoate
CID 177218586
N-(4-acetamido-2,5-difluorophenyl)acetamide
CID 176892585
methyl 4-bromo-3,6-difluoro-2-methylbenzoate
CID 166077596
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
N-(2,3,5-trifluoro-4-phenylphenyl)acetamide
CID 102132684
methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate
CID 154645474
methyl 4-(dimethylamino)-2,6-difluorobenzoate
CID 66909134
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 2-bromo-4,6-difluorobenzoate
CID 97290200
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354
methyl 2-fluoro-4,6-diiodobenzoate
CID 130766583

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-2,3,6-trifluorobenzoate?
The IUPAC name of methyl 4-acetamido-2,3,6-trifluorobenzoate (CID 162354663) is methyl 4-acetamido-2,3,6-trifluorobenzoate.
What is the SMILES notation for methyl 4-acetamido-2,3,6-trifluorobenzoate?
The canonical SMILES for methyl 4-acetamido-2,3,6-trifluorobenzoate is COC(=O)c1c(F)cc(NC(C)=O)c(F)c1F.
What is the InChIKey of methyl 4-acetamido-2,3,6-trifluorobenzoate?
The InChIKey is GWQYENCGNYROIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-4(15)14-6-3-5(11)7(10(16)17-2)9(13)8(6)12/h3H,1-2H3,(H,14,15).
What are the key properties of methyl 4-acetamido-2,3,6-trifluorobenzoate?
methyl 4-acetamido-2,3,6-trifluorobenzoate has a molecular weight of 247.17 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-2,3,6-trifluorobenzoate is sourced from PubChem (CID 162354663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).