(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate

C10H8BrF3O3 — CID 91742074

IUPAC(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate
SMILESCOc1ccc(Br)cc1COC(=O)C(F)(F)F
InChIInChI=1S/C10H8BrF3O3/c1-16-8-3-2-7(11)4-6(8)5-17-9(15)10(12,13)14/h2-4H,5H2,1H3
InChIKeyXUQMLLYPCPUQJB-UHFFFAOYSA-N
MW313.07 g/mol
LogP3.06
Rot. Bonds3

About (5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate

(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate (PubChem CID 91742074) has the molecular formula C10H8BrF3O3 and a molecular weight of 313.07 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate
PubChem CID91742074
Molecular FormulaC10H8BrF3O3
Molecular Weight313.07 g/mol
Exact Mass311.96
IUPAC Name(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate
SMILESCOc1ccc(Br)cc1COC(=O)C(F)(F)F
InChIInChI=1S/C10H8BrF3O3/c1-16-8-3-2-7(11)4-6(8)5-17-9(15)10(12,13)14/h2-4H,5H2,1H3
InChIKeyXUQMLLYPCPUQJB-UHFFFAOYSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 54971223
(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate
CID 9201420
4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene
CID 66276996
(2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate
CID 91735693
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
(5-bromo-2-methoxyphenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735025
(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate
CID 9201843
1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708965
4-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-decyl butanedioate
CID 91702955
(5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate
CID 63450456
propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
CID 82550039
(2,5-dimethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 10933987

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate (CID 91742074) is (5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate is COc1ccc(Br)cc1COC(=O)C(F)(F)F.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate?
The InChIKey is XUQMLLYPCPUQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O3/c1-16-8-3-2-7(11)4-6(8)5-17-9(15)10(12,13)14/h2-4H,5H2,1H3.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate?
(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate has a molecular weight of 313.07 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91742074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).