1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone

C9H7BrF4O2S — CID 43800953

IUPAC1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESO=C(COCC(F)(F)C(F)F)c1sccc1Br
InChIInChI=1S/C9H7BrF4O2S/c10-5-1-2-17-7(5)6(15)3-16-4-9(13,14)8(11)12/h1-2,8H,3-4H2
InChIKeyMYTXBKOVLOTZMK-UHFFFAOYSA-N
MW335.12 g/mol
LogP3.61
Rot. Bonds6

About 1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone

1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone (PubChem CID 43800953) has the molecular formula C9H7BrF4O2S and a molecular weight of 335.12 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
PubChem CID43800953
Molecular FormulaC9H7BrF4O2S
Molecular Weight335.12 g/mol
Exact Mass333.93
IUPAC Name1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESO=C(COCC(F)(F)C(F)F)c1sccc1Br
InChIInChI=1S/C9H7BrF4O2S/c10-5-1-2-17-7(5)6(15)3-16-4-9(13,14)8(11)12/h1-2,8H,3-4H2
InChIKeyMYTXBKOVLOTZMK-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone (CID 43800953) is 1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone is O=C(COCC(F)(F)C(F)F)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The InChIKey is MYTXBKOVLOTZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF4O2S/c10-5-1-2-17-7(5)6(15)3-16-4-9(13,14)8(11)12/h1-2,8H,3-4H2.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone has a molecular weight of 335.12 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone is sourced from PubChem (CID 43800953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).