4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine

C9H7ClFNS — CID 130941932

IUPAC4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine
SMILESNc1csc2ccc(F)c(CCl)c12
InChIInChI=1S/C9H7ClFNS/c10-3-5-6(11)1-2-8-9(5)7(12)4-13-8/h1-2,4H,3,12H2
InChIKeyJUSMSPMUZYMAQT-UHFFFAOYSA-N
MW215.68 g/mol
LogP3.36
Rot. Bonds1

About 4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine

4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine (PubChem CID 130941932) has the molecular formula C9H7ClFNS and a molecular weight of 215.68 g/mol. Its IUPAC name is 4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine
PubChem CID130941932
Molecular FormulaC9H7ClFNS
Molecular Weight215.68 g/mol
Exact Mass215.00
IUPAC Name4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine
SMILESNc1csc2ccc(F)c(CCl)c12
InChIInChI=1S/C9H7ClFNS/c10-3-5-6(11)1-2-8-9(5)7(12)4-13-8/h1-2,4H,3,12H2
InChIKeyJUSMSPMUZYMAQT-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'}

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Related Compounds

4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine
CID 130839166
2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130884967
2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile
CID 131060134
3-fluoro-4-methyl-1-benzothiophen-5-amine
CID 131075761
6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine
CID 131145928
3-ethyl-4-fluoro-1-benzothiophen-5-amine
CID 130956296
3-amino-6-fluoro-1-benzothiophene-4-thiol
CID 130816478
7-(chloromethyl)-6-fluoro-3-methyl-1-benzothiophene
CID 130840063
3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene
CID 131075995
3-amino-5-(difluoromethyl)-1-benzothiophen-4-ol
CID 130792241
[5-chloro-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
CID 131123869
5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130792722

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine?
The IUPAC name of 4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine (CID 130941932) is 4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine.
What is the SMILES notation for 4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine?
The canonical SMILES for 4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine is Nc1csc2ccc(F)c(CCl)c12.
What is the InChIKey of 4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine?
The InChIKey is JUSMSPMUZYMAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNS/c10-3-5-6(11)1-2-8-9(5)7(12)4-13-8/h1-2,4H,3,12H2.
What are the key properties of 4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine?
4-(chloromethyl)-5-fluoro-1-benzothiophen-3-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)-5-fluoro-1-benzothiophen-3-amine is sourced from PubChem (CID 130941932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).