[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate

C10H7BrF2O3 — CID 146010595

IUPAC[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)C(F)(F)Br)c1
InChIInChI=1S/C10H7BrF2O3/c1-6(14)16-8-4-2-3-7(5-8)9(15)10(11,12)13/h2-5H,1H3
InChIKeyMKLJAQNSBRJAEE-UHFFFAOYSA-N
MW293.06 g/mol
LogP2.78
Rot. Bonds3

About [3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate

[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate (PubChem CID 146010595) has the molecular formula C10H7BrF2O3 and a molecular weight of 293.06 g/mol. Its IUPAC name is [3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate
PubChem CID146010595
Molecular FormulaC10H7BrF2O3
Molecular Weight293.06 g/mol
Exact Mass291.95
IUPAC Name[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)C(F)(F)Br)c1
InChIInChI=1S/C10H7BrF2O3/c1-6(14)16-8-4-2-3-7(5-8)9(15)10(11,12)13/h2-5H,1H3
InChIKeyMKLJAQNSBRJAEE-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.06
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate
CID 146010600
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
[3-[(E)-1-phenylprop-1-en-2-yl]phenyl] acetate
CID 132605863
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735
methyl 3-acetyloxybenzoate
CID 577969
[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
[3-[2-(trifluoromethyl)benzoyl]phenyl] acetate
CID 24722930
(3-carbamothioylphenyl) acetate
CID 97046721
[3-(3,4-difluorobenzoyl)phenyl] acetate
CID 24722970
[3-(4-bromobutanoyl)phenyl] acetate
CID 146010601
[3-(2-ethylbutanoyl)phenyl] acetate
CID 146010613
[3-(3-phenylbenzoyl)phenyl] acetate
CID 131863068

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate?
The IUPAC name of [3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate (CID 146010595) is [3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate.
What is the SMILES notation for [3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate?
The canonical SMILES for [3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate is CC(=O)Oc1cccc(C(=O)C(F)(F)Br)c1.
What is the InChIKey of [3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate?
The InChIKey is MKLJAQNSBRJAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O3/c1-6(14)16-8-4-2-3-7(5-8)9(15)10(11,12)13/h2-5H,1H3.
What are the key properties of [3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate?
[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate has a molecular weight of 293.06 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate is sourced from PubChem (CID 146010595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).