1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone

C10H4BrF3OS — CID 81429856

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1csc2c(Br)cccc12)C(F)(F)F
InChIInChI=1S/C10H4BrF3OS/c11-7-3-1-2-5-6(4-16-8(5)7)9(15)10(12,13)14/h1-4H
InChIKeyPMHCVFQWKQLUJC-UHFFFAOYSA-N
MW309.11 g/mol
LogP4.41
Rot. Bonds1

About 1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone

1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone (PubChem CID 81429856) has the molecular formula C10H4BrF3OS and a molecular weight of 309.11 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone
PubChem CID81429856
Molecular FormulaC10H4BrF3OS
Molecular Weight309.11 g/mol
Exact Mass307.91
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1csc2c(Br)cccc12)C(F)(F)F
InChIInChI=1S/C10H4BrF3OS/c11-7-3-1-2-5-6(4-16-8(5)7)9(15)10(12,13)14/h1-4H
InChIKeyPMHCVFQWKQLUJC-UHFFFAOYSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one
CID 81142486
2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone
CID 176906453
1-(7-bromo-1-benzothiophen-3-yl)-3-chloropropan-1-one
CID 104645888
(7-bromo-1-benzothiophen-3-yl)-thiophen-3-ylmethanone
CID 81142488
(7-bromo-1-benzothiophen-3-yl)-cycloheptylmethanone
CID 81142341
(7-bromo-1-benzothiophen-3-yl)-(2,3-dichlorophenyl)methanone
CID 81141972
1-(7-bromo-1-benzothiophen-3-yl)-2-(4-bromophenyl)ethanone
CID 81141825
1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one
CID 82984571
(7-bromo-1-benzothiophen-3-yl)-(3-fluoro-4-methylphenyl)methanone
CID 81142563
(3-amino-2,6-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone
CID 81129607
(3-amino-2,5-difluorophenyl)-(7-bromo-1-benzothiophen-3-yl)methanone
CID 107123742
(7-bromo-1-benzothiophen-3-yl)-(2,4-diaminophenyl)methanone
CID 81148188

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone (CID 81429856) is 1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone is O=C(c1csc2c(Br)cccc12)C(F)(F)F.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is PMHCVFQWKQLUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3OS/c11-7-3-1-2-5-6(4-16-8(5)7)9(15)10(12,13)14/h1-4H.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone?
1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 309.11 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzothiophen-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 81429856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).