7-(chloromethyl)-4,5-difluoro-1-benzothiophene

C9H5ClF2S — CID 130786097

IUPAC7-(chloromethyl)-4,5-difluoro-1-benzothiophene
SMILESFc1cc(CCl)c2sccc2c1F
InChIInChI=1S/C9H5ClF2S/c10-4-5-3-7(11)8(12)6-1-2-13-9(5)6/h1-3H,4H2
InChIKeyAJNNCSOEXUXENQ-UHFFFAOYSA-N
MW218.66 g/mol
LogP3.92
Rot. Bonds1

About 7-(chloromethyl)-4,5-difluoro-1-benzothiophene

7-(chloromethyl)-4,5-difluoro-1-benzothiophene (PubChem CID 130786097) has the molecular formula C9H5ClF2S and a molecular weight of 218.66 g/mol. Its IUPAC name is 7-(chloromethyl)-4,5-difluoro-1-benzothiophene.

Molecular Properties

Compound Name7-(chloromethyl)-4,5-difluoro-1-benzothiophene
PubChem CID130786097
Molecular FormulaC9H5ClF2S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Name7-(chloromethyl)-4,5-difluoro-1-benzothiophene
SMILESFc1cc(CCl)c2sccc2c1F
InChIInChI=1S/C9H5ClF2S/c10-4-5-3-7(11)8(12)6-1-2-13-9(5)6/h1-3H,4H2
InChIKeyAJNNCSOEXUXENQ-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-(chloromethyl)-4,5-difluoro-1-benzothiophene with MolForge

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

Launch Full Analysis

Related Compounds

7-(chloromethyl)-1-benzothiophene-4,5-diol
CID 131191604
(6,7-difluoro-1-benzothiophen-4-yl)methanol
CID 130877241
[4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol
CID 130803466
[4-(chloromethyl)-7-fluoro-1-benzothiophen-5-yl]methanol
CID 131146400
4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile
CID 130898597
7-(chloromethyl)-5-iodo-4-methoxy-1-benzothiophene
CID 131122640
[4-chloro-5-(chloromethyl)-1-benzothiophen-7-yl]methanol
CID 130985373
(5-fluoro-4-methyl-1-benzothiophen-7-yl)methanol
CID 130987115
6,7-difluoro-4-iodo-1-benzothiophene
CID 130877264
7-chloro-6-(chloromethyl)-4-methylsulfanyl-1-benzothiophene
CID 130926327
6-(bromomethyl)-4-fluoro-1-benzothiophene-7-thiol
CID 130805879
6-(chloromethyl)-4-iodo-7-methyl-1-benzothiophene
CID 131218792

Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-4,5-difluoro-1-benzothiophene?
The IUPAC name of 7-(chloromethyl)-4,5-difluoro-1-benzothiophene (CID 130786097) is 7-(chloromethyl)-4,5-difluoro-1-benzothiophene.
What is the SMILES notation for 7-(chloromethyl)-4,5-difluoro-1-benzothiophene?
The canonical SMILES for 7-(chloromethyl)-4,5-difluoro-1-benzothiophene is Fc1cc(CCl)c2sccc2c1F.
What is the InChIKey of 7-(chloromethyl)-4,5-difluoro-1-benzothiophene?
The InChIKey is AJNNCSOEXUXENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2S/c10-4-5-3-7(11)8(12)6-1-2-13-9(5)6/h1-3H,4H2.
What are the key properties of 7-(chloromethyl)-4,5-difluoro-1-benzothiophene?
7-(chloromethyl)-4,5-difluoro-1-benzothiophene has a molecular weight of 218.66 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-4,5-difluoro-1-benzothiophene is sourced from PubChem (CID 130786097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).