butan-2-yl 2-bromo-2,2-difluoroacetate

C6H9BrF2O2 — CID 87123357

IUPACbutan-2-yl 2-bromo-2,2-difluoroacetate
SMILESCCC(C)OC(=O)C(F)(F)Br
InChIInChI=1S/C6H9BrF2O2/c1-3-4(2)11-5(10)6(7,8)9/h4H,3H2,1-2H3
InChIKeyJNPGYEUMIGTTFI-UHFFFAOYSA-N
MW231.04 g/mol
LogP2.32
Rot. Bonds3

About butan-2-yl 2-bromo-2,2-difluoroacetate

butan-2-yl 2-bromo-2,2-difluoroacetate (PubChem CID 87123357) has the molecular formula C6H9BrF2O2 and a molecular weight of 231.04 g/mol. Its IUPAC name is butan-2-yl 2-bromo-2,2-difluoroacetate.

Molecular Properties

Compound Namebutan-2-yl 2-bromo-2,2-difluoroacetate
PubChem CID87123357
Molecular FormulaC6H9BrF2O2
Molecular Weight231.04 g/mol
Exact Mass229.98
IUPAC Namebutan-2-yl 2-bromo-2,2-difluoroacetate
SMILESCCC(C)OC(=O)C(F)(F)Br
InChIInChI=1S/C6H9BrF2O2/c1-3-4(2)11-5(10)6(7,8)9/h4H,3H2,1-2H3
InChIKeyJNPGYEUMIGTTFI-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 52.32
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 butan-2-yl 2-bromo-2,2-difluoroacetate?
The IUPAC name of butan-2-yl 2-bromo-2,2-difluoroacetate (CID 87123357) is butan-2-yl 2-bromo-2,2-difluoroacetate.
What is the SMILES notation for butan-2-yl 2-bromo-2,2-difluoroacetate?
The canonical SMILES for butan-2-yl 2-bromo-2,2-difluoroacetate is CCC(C)OC(=O)C(F)(F)Br.
What is the InChIKey of butan-2-yl 2-bromo-2,2-difluoroacetate?
The InChIKey is JNPGYEUMIGTTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrF2O2/c1-3-4(2)11-5(10)6(7,8)9/h4H,3H2,1-2H3.
What are the key properties of butan-2-yl 2-bromo-2,2-difluoroacetate?
butan-2-yl 2-bromo-2,2-difluoroacetate has a molecular weight of 231.04 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-bromo-2,2-difluoroacetate is sourced from PubChem (CID 87123357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).