methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate

C10H6BrF5O3 — CID 75488066

IUPACmethyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)c1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H6BrF5O3/c1-18-8(17)9(12,13)5-2-3-7(6(11)4-5)19-10(14,15)16/h2-4H,1H3
InChIKeyLQGACBFZBXVHOT-UHFFFAOYSA-N
MW349.05 g/mol
LogP3.61
Rot. Bonds3

About methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate

methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate (PubChem CID 75488066) has the molecular formula C10H6BrF5O3 and a molecular weight of 349.05 g/mol. Its IUPAC name is methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate
PubChem CID75488066
Molecular FormulaC10H6BrF5O3
Molecular Weight349.05 g/mol
Exact Mass347.94
IUPAC Namemethyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)c1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H6BrF5O3/c1-18-8(17)9(12,13)5-2-3-7(6(11)4-5)19-10(14,15)16/h2-4H,1H3
InChIKeyLQGACBFZBXVHOT-UHFFFAOYSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.05
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate
CID 131988221
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide
CID 175097026
methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
CID 18925647
methyl 2,2-difluoro-2-(4-iodophenyl)acetate
CID 71045669
3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
CID 107336752
tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
CID 107336246
[2-bromo-4-(trifluoromethyl)phenyl] acetate
CID 67308529
2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170997689
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide
CID 107336169
ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate
CID 143517115
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate?
The IUPAC name of methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate (CID 75488066) is methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate.
What is the SMILES notation for methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate?
The canonical SMILES for methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate is COC(=O)C(F)(F)c1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate?
The InChIKey is LQGACBFZBXVHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF5O3/c1-18-8(17)9(12,13)5-2-3-7(6(11)4-5)19-10(14,15)16/h2-4H,1H3.
What are the key properties of methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate?
methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate has a molecular weight of 349.05 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 75488066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).