4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine

C9H7ClFNS — CID 130839199

IUPAC4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine
SMILESNc1cc(CCl)c2ccsc2c1F
InChIInChI=1S/C9H7ClFNS/c10-4-5-3-7(12)8(11)9-6(5)1-2-13-9/h1-3H,4,12H2
InChIKeyARPJTBRNYRGIOI-UHFFFAOYSA-N
MW215.68 g/mol
LogP3.36
Rot. Bonds1

About 4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine

4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine (PubChem CID 130839199) has the molecular formula C9H7ClFNS and a molecular weight of 215.68 g/mol. Its IUPAC name is 4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine.

Molecular Properties

Compound Name4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine
PubChem CID130839199
Molecular FormulaC9H7ClFNS
Molecular Weight215.68 g/mol
Exact Mass215.00
IUPAC Name4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine
SMILESNc1cc(CCl)c2ccsc2c1F
InChIInChI=1S/C9H7ClFNS/c10-4-5-3-7(12)8(11)9-6(5)1-2-13-9/h1-3H,4,12H2
InChIKeyARPJTBRNYRGIOI-UHFFFAOYSA-N
XLogP3.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine?
The IUPAC name of 4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine (CID 130839199) is 4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine.
What is the SMILES notation for 4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine?
The canonical SMILES for 4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine is Nc1cc(CCl)c2ccsc2c1F.
What is the InChIKey of 4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine?
The InChIKey is ARPJTBRNYRGIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNS/c10-4-5-3-7(12)8(11)9-6(5)1-2-13-9/h1-3H,4,12H2.
What are the key properties of 4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine?
4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine has a molecular weight of 215.68 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-7-fluoro-1-benzothiophen-6-amine is sourced from PubChem (CID 130839199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).