1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one

C8H7BrF2O2 — CID 130685145

IUPAC1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one
SMILESCC(F)(F)C(=O)Cc1coc(Br)c1
InChIInChI=1S/C8H7BrF2O2/c1-8(10,11)6(12)2-5-3-7(9)13-4-5/h3-4H,2H2,1H3
InChIKeyMTLAXJJTDARQEW-UHFFFAOYSA-N
MW253.04 g/mol
LogP2.81
Rot. Bonds3

About 1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one

1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one (PubChem CID 130685145) has the molecular formula C8H7BrF2O2 and a molecular weight of 253.04 g/mol. Its IUPAC name is 1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one.

Molecular Properties

Compound Name1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one
PubChem CID130685145
Molecular FormulaC8H7BrF2O2
Molecular Weight253.04 g/mol
Exact Mass251.96
IUPAC Name1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one
SMILESCC(F)(F)C(=O)Cc1coc(Br)c1
InChIInChI=1S/C8H7BrF2O2/c1-8(10,11)6(12)2-5-3-7(9)13-4-5/h3-4H,2H2,1H3
InChIKeyMTLAXJJTDARQEW-UHFFFAOYSA-N
XLogP2.81
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.04
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one?
The IUPAC name of 1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one (CID 130685145) is 1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one.
What is the SMILES notation for 1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one?
The canonical SMILES for 1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one is CC(F)(F)C(=O)Cc1coc(Br)c1.
What is the InChIKey of 1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one?
The InChIKey is MTLAXJJTDARQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2O2/c1-8(10,11)6(12)2-5-3-7(9)13-4-5/h3-4H,2H2,1H3.
What are the key properties of 1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one?
1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one has a molecular weight of 253.04 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-3-yl)-3,3-difluorobutan-2-one is sourced from PubChem (CID 130685145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).