1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone

C10H4BrClF2OS — CID 171366120

IUPAC1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone
SMILESO=C(c1cc2cc(Br)ccc2s1)C(F)(F)Cl
InChIInChI=1S/C10H4BrClF2OS/c11-6-1-2-7-5(3-6)4-8(16-7)9(15)10(12,13)14/h1-4H
InChIKeyBPKSZKVTUMEBDS-UHFFFAOYSA-N
MW325.56 g/mol
LogP4.68
Rot. Bonds2

About 1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone

1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone (PubChem CID 171366120) has the molecular formula C10H4BrClF2OS and a molecular weight of 325.56 g/mol. Its IUPAC name is 1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone
PubChem CID171366120
Molecular FormulaC10H4BrClF2OS
Molecular Weight325.56 g/mol
Exact Mass323.88
IUPAC Name1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone
SMILESO=C(c1cc2cc(Br)ccc2s1)C(F)(F)Cl
InChIInChI=1S/C10H4BrClF2OS/c11-6-1-2-7-5(3-6)4-8(16-7)9(15)10(12,13)14/h1-4H
InChIKeyBPKSZKVTUMEBDS-UHFFFAOYSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-benzothiophene-2-carboxamide
CID 119090366
1-(5-bromo-1-benzothiophen-2-yl)ethanone
CID 617837
1-(5-bromo-1-benzothiophen-2-yl)-2,2-difluoroethanone
CID 171366176
5-bromo-2-fluoro-1-benzothiophene
CID 70982915
5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid
CID 90141187
2-(5-bromo-1-benzothiophen-2-yl)-2-hydroxyacetic acid
CID 115072073
5-bromo-N-[6-(methylamino)-5,6-dioxohexan-2-yl]-1-benzothiophene-2-carboxamide
CID 177147167
5-bromo-2-(difluoromethyl)-1-benzothiophene
CID 84710979
butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139559699
5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 169171044
N-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 90142340
2-amino-1-(6-bromo-1-benzothiophen-2-yl)ethanone
CID 82625549

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone?
The IUPAC name of 1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone (CID 171366120) is 1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone.
What is the SMILES notation for 1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone?
The canonical SMILES for 1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone is O=C(c1cc2cc(Br)ccc2s1)C(F)(F)Cl.
What is the InChIKey of 1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone?
The InChIKey is BPKSZKVTUMEBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrClF2OS/c11-6-1-2-7-5(3-6)4-8(16-7)9(15)10(12,13)14/h1-4H.
What are the key properties of 1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone?
1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone has a molecular weight of 325.56 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-benzothiophen-2-yl)-2-chloro-2,2-difluoroethanone is sourced from PubChem (CID 171366120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).