3-(bromomethyl)-5,6-difluoro-1-benzothiophene

C9H5BrF2S — CID 130855657

IUPAC3-(bromomethyl)-5,6-difluoro-1-benzothiophene
SMILESFc1cc2scc(CBr)c2cc1F
InChIInChI=1S/C9H5BrF2S/c10-3-5-4-13-9-2-8(12)7(11)1-6(5)9/h1-2,4H,3H2
InChIKeyNVCXUMHBJJIWMQ-UHFFFAOYSA-N
MW263.11 g/mol
LogP4.07
Rot. Bonds1

About 3-(bromomethyl)-5,6-difluoro-1-benzothiophene

3-(bromomethyl)-5,6-difluoro-1-benzothiophene (PubChem CID 130855657) has the molecular formula C9H5BrF2S and a molecular weight of 263.11 g/mol. Its IUPAC name is 3-(bromomethyl)-5,6-difluoro-1-benzothiophene.

Molecular Properties

Compound Name3-(bromomethyl)-5,6-difluoro-1-benzothiophene
PubChem CID130855657
Molecular FormulaC9H5BrF2S
Molecular Weight263.11 g/mol
Exact Mass261.93
IUPAC Name3-(bromomethyl)-5,6-difluoro-1-benzothiophene
SMILESFc1cc2scc(CBr)c2cc1F
InChIInChI=1S/C9H5BrF2S/c10-3-5-4-13-9-2-8(12)7(11)1-6(5)9/h1-2,4H,3H2
InChIKeyNVCXUMHBJJIWMQ-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene
CID 130941891
3-(bromomethyl)-6-iodo-5-methylsulfanyl-1-benzothiophene
CID 130840021
3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile
CID 130955874
5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130961310
5-(bromomethyl)-1-benzothiophene-3,6-diol
CID 131191603
3-(difluoromethyl)-5,6-difluoro-1-benzothiophene
CID 131029323
6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene
CID 130786017
3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene
CID 131075995
7-bromo-3-(bromomethyl)-5-ethyl-1-benzothiophene
CID 130870265
4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol
CID 131145133
4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene
CID 130865317
5-bromo-3-fluoro-1-benzothiophen-6-ol
CID 130961255

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5,6-difluoro-1-benzothiophene?
The IUPAC name of 3-(bromomethyl)-5,6-difluoro-1-benzothiophene (CID 130855657) is 3-(bromomethyl)-5,6-difluoro-1-benzothiophene.
What is the SMILES notation for 3-(bromomethyl)-5,6-difluoro-1-benzothiophene?
The canonical SMILES for 3-(bromomethyl)-5,6-difluoro-1-benzothiophene is Fc1cc2scc(CBr)c2cc1F.
What is the InChIKey of 3-(bromomethyl)-5,6-difluoro-1-benzothiophene?
The InChIKey is NVCXUMHBJJIWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2S/c10-3-5-4-13-9-2-8(12)7(11)1-6(5)9/h1-2,4H,3H2.
What are the key properties of 3-(bromomethyl)-5,6-difluoro-1-benzothiophene?
3-(bromomethyl)-5,6-difluoro-1-benzothiophene has a molecular weight of 263.11 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5,6-difluoro-1-benzothiophene is sourced from PubChem (CID 130855657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).