methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate

C11H8BrF4NO3 — CID 164568816

IUPACmethyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(Br)c(F)c1NC(C)=O
InChIInChI=1S/C11H8BrF4NO3/c1-4(18)17-9-5(10(19)20-2)3-6(11(14,15)16)7(12)8(9)13/h3H,1-2H3,(H,17,18)
InChIKeyVKPRKSNSHBOLCB-UHFFFAOYSA-N
MW358.09 g/mol
LogP3.35
Rot. Bonds2

About methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate

methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate (PubChem CID 164568816) has the molecular formula C11H8BrF4NO3 and a molecular weight of 358.09 g/mol. Its IUPAC name is methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate
PubChem CID164568816
Molecular FormulaC11H8BrF4NO3
Molecular Weight358.09 g/mol
Exact Mass356.96
IUPAC Namemethyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(Br)c(F)c1NC(C)=O
InChIInChI=1S/C11H8BrF4NO3/c1-4(18)17-9-5(10(19)20-2)3-6(11(14,15)16)7(12)8(9)13/h3H,1-2H3,(H,17,18)
InChIKeyVKPRKSNSHBOLCB-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.09
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate
CID 134645650
methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
CID 18925692
methyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate
CID 166162617
methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738
N-[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]acetamide
CID 19810893
N-[4-bromo-3-fluoro-5-(trifluoromethyl)phenyl]acetamide
CID 59636055
methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate
CID 164904271
ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate
CID 164904310
methyl 3-amino-4-bromo-5-(trifluoromethyl)benzoate
CID 131398772
methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate
CID 170996074
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
N-[2-bromo-3,5-bis(trifluoromethyl)phenyl]acetamide
CID 23275300

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate (CID 164568816) is methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)c(Br)c(F)c1NC(C)=O.
What is the InChIKey of methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate?
The InChIKey is VKPRKSNSHBOLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF4NO3/c1-4(18)17-9-5(10(19)20-2)3-6(11(14,15)16)7(12)8(9)13/h3H,1-2H3,(H,17,18).
What are the key properties of methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate?
methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate has a molecular weight of 358.09 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 164568816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).