1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one

C7H4Br2F2OS — CID 126992781

IUPAC1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one
SMILESCC(F)(F)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C7H4Br2F2OS/c1-7(10,11)5(12)3-2-4(8)13-6(3)9/h2H,1H3
InChIKeyJTTDMTFDIBTLMO-UHFFFAOYSA-N
MW333.98 g/mol
LogP4.11
Rot. Bonds2

About 1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one

1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one (PubChem CID 126992781) has the molecular formula C7H4Br2F2OS and a molecular weight of 333.98 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one
PubChem CID126992781
Molecular FormulaC7H4Br2F2OS
Molecular Weight333.98 g/mol
Exact Mass331.83
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one
SMILESCC(F)(F)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C7H4Br2F2OS/c1-7(10,11)5(12)3-2-4(8)13-6(3)9/h2H,1H3
InChIKeyJTTDMTFDIBTLMO-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.98
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one (CID 126992781) is 1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one is CC(F)(F)C(=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one?
The InChIKey is JTTDMTFDIBTLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2F2OS/c1-7(10,11)5(12)3-2-4(8)13-6(3)9/h2H,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one?
1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one has a molecular weight of 333.98 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2,2-difluoropropan-1-one is sourced from PubChem (CID 126992781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).