benzyl 2-bromo-2,2-difluoroacetate

C9H7BrF2O2 — CID 10378165

IUPACbenzyl 2-bromo-2,2-difluoroacetate
SMILESO=C(OCc1ccccc1)C(F)(F)Br
InChIInChI=1S/C9H7BrF2O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyZYBCQKXKMSMAAO-UHFFFAOYSA-N
MW265.05 g/mol
LogP2.72
Rot. Bonds3

About benzyl 2-bromo-2,2-difluoroacetate

benzyl 2-bromo-2,2-difluoroacetate (PubChem CID 10378165) has the molecular formula C9H7BrF2O2 and a molecular weight of 265.05 g/mol. Its IUPAC name is benzyl 2-bromo-2,2-difluoroacetate.

Molecular Properties

Compound Namebenzyl 2-bromo-2,2-difluoroacetate
PubChem CID10378165
Molecular FormulaC9H7BrF2O2
Molecular Weight265.05 g/mol
Exact Mass263.96
IUPAC Namebenzyl 2-bromo-2,2-difluoroacetate
SMILESO=C(OCc1ccccc1)C(F)(F)Br
InChIInChI=1S/C9H7BrF2O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyZYBCQKXKMSMAAO-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-bromo-2,2-difluoroacetate?
The IUPAC name of benzyl 2-bromo-2,2-difluoroacetate (CID 10378165) is benzyl 2-bromo-2,2-difluoroacetate.
What is the SMILES notation for benzyl 2-bromo-2,2-difluoroacetate?
The canonical SMILES for benzyl 2-bromo-2,2-difluoroacetate is O=C(OCc1ccccc1)C(F)(F)Br.
What is the InChIKey of benzyl 2-bromo-2,2-difluoroacetate?
The InChIKey is ZYBCQKXKMSMAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of benzyl 2-bromo-2,2-difluoroacetate?
benzyl 2-bromo-2,2-difluoroacetate has a molecular weight of 265.05 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-bromo-2,2-difluoroacetate is sourced from PubChem (CID 10378165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).