2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate

C9H6BrF2O3- — CID 162450902

IUPAC2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate
SMILESCc1cc(OC(F)(F)C(=O)[O-])ccc1Br
InChIInChI=1S/C9H7BrF2O3/c1-5-4-6(2-3-7(5)10)15-9(11,12)8(13)14/h2-4H,1H3,(H,13,14)/p-1
InChIKeyDIQIRERVRRVPJL-UHFFFAOYSA-M
MW280.04 g/mol
LogP1.48
Rot. Bonds3

About 2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate

2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate (PubChem CID 162450902) has the molecular formula C9H6BrF2O3- and a molecular weight of 280.04 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate
PubChem CID162450902
Molecular FormulaC9H6BrF2O3-
Molecular Weight280.04 g/mol
Exact Mass278.95
IUPAC Name2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate
SMILESCc1cc(OC(F)(F)C(=O)[O-])ccc1Br
InChIInChI=1S/C9H7BrF2O3/c1-5-4-6(2-3-7(5)10)15-9(11,12)8(13)14/h2-4H,1H3,(H,13,14)/p-1
InChIKeyDIQIRERVRRVPJL-UHFFFAOYSA-M
XLogP1.48
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.04
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetohydrazide
CID 83135008
(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate
CID 118797027
2-(3-bromophenoxy)-2,2-difluoroacetate
CID 162451073
2,2-difluoro-2-(3-fluorophenoxy)acetate
CID 162451015
2-(2,6-dimethylphenoxy)-2,2-difluoroacetate
CID 164747707
3-(4-bromo-3-methylphenoxy)-2,2,3-trimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]butanamide
CID 162732177
2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid
CID 20994318
2-(4-bromo-3-methylphenoxy)propanamide
CID 81302434
4-bromo-N-[4-(1,1-difluoroethoxy)phenyl]-3-methylbenzamide
CID 145388897
2-(5,5-dioxodibenzothiophen-2-yl)oxy-2,2-difluoroacetate
CID 162450917
2-bromo-1-methyl-4-(trifluoromethoxy)benzene
CID 54333957
2-(4-bromo-3-methylphenyl)-2,2-difluoroacetamide
CID 130135911

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate (CID 162450902) is 2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate is Cc1cc(OC(F)(F)C(=O)[O-])ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate?
The InChIKey is DIQIRERVRRVPJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7BrF2O3/c1-5-4-6(2-3-7(5)10)15-9(11,12)8(13)14/h2-4H,1H3,(H,13,14)/p-1.
What are the key properties of 2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate?
2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate has a molecular weight of 280.04 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetate is sourced from PubChem (CID 162450902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).