1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

C8H2BrF7OS — CID 146008454

IUPAC1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(c1cc(Br)cs1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H2BrF7OS/c9-3-1-4(18-2-3)5(17)6(10,11)7(12,13)8(14,15)16/h1-2H
InChIKeyOXRDNRMKEXRVCR-UHFFFAOYSA-N
MW359.06 g/mol
LogP4.53
Rot. Bonds3

About 1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (PubChem CID 146008454) has the molecular formula C8H2BrF7OS and a molecular weight of 359.06 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
PubChem CID146008454
Molecular FormulaC8H2BrF7OS
Molecular Weight359.06 g/mol
Exact Mass357.89
IUPAC Name1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(c1cc(Br)cs1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H2BrF7OS/c9-3-1-4(18-2-3)5(17)6(10,11)7(12,13)8(14,15)16/h1-2H
InChIKeyOXRDNRMKEXRVCR-UHFFFAOYSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.06
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The IUPAC name of 1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (CID 146008454) is 1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is O=C(c1cc(Br)cs1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The InChIKey is OXRDNRMKEXRVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrF7OS/c9-3-1-4(18-2-3)5(17)6(10,11)7(12,13)8(14,15)16/h1-2H.
What are the key properties of 1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one has a molecular weight of 359.06 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is sourced from PubChem (CID 146008454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).