1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one

C9H8Br2F2O2S — CID 103206590

IUPAC1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C9H8Br2F2O2S/c10-7-3-5(9(11)16-7)6(14)1-2-15-4-8(12)13/h3,8H,1-2,4H2
InChIKeyZBNZEWOLFFJZQT-UHFFFAOYSA-N
MW378.03 g/mol
LogP4.13
Rot. Bonds6

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

1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one (PubChem CID 103206590) has the molecular formula C9H8Br2F2O2S and a molecular weight of 378.03 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one
PubChem CID103206590
Molecular FormulaC9H8Br2F2O2S
Molecular Weight378.03 g/mol
Exact Mass375.86
IUPAC Name1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C9H8Br2F2O2S/c10-7-3-5(9(11)16-7)6(14)1-2-15-4-8(12)13/h3,8H,1-2,4H2
InChIKeyZBNZEWOLFFJZQT-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.03
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-2-(3,3,3-trifluoropropoxy)ethanone
CID 82956286
1-(4-chloro-2-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147105
3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one
CID 103147247
3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 103206670
3-(2,2-difluoroethoxy)-1-(5-methylthiophen-2-yl)propan-1-one
CID 103147023
1-(5-chlorothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147100
1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one
CID 107967788
4-[3-(2,2-difluoroethoxy)propanoyl]-1H-pyrrole-2-carboxylic acid
CID 103206539
1-(2,5-dibromothiophen-3-yl)-2-(4-methylpentan-2-yloxy)ethanone
CID 43799081
3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 103147239
1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147319
1-(2,5-dibromothiophen-3-yl)-2-(2-phenoxyethoxy)ethanone
CID 43798615

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one (CID 103206590) is 1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one is O=C(CCOCC(F)F)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one?
The InChIKey is ZBNZEWOLFFJZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2F2O2S/c10-7-3-5(9(11)16-7)6(14)1-2-15-4-8(12)13/h3,8H,1-2,4H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one?
1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one has a molecular weight of 378.03 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-one is sourced from PubChem (CID 103206590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).