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

C9H7ClFNS — CID 131145928

IUPAC6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine
SMILESNc1cc2c(F)csc2cc1CCl
InChIInChI=1S/C9H7ClFNS/c10-3-5-1-9-6(2-8(5)12)7(11)4-13-9/h1-2,4H,3,12H2
InChIKeyDPUOEGDCLXQENI-UHFFFAOYSA-N
MW215.68 g/mol
LogP3.36
Rot. Bonds1

About 6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine

6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine (PubChem CID 131145928) has the molecular formula C9H7ClFNS and a molecular weight of 215.68 g/mol. Its IUPAC name is 6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine.

Molecular Properties

Compound Name6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine
PubChem CID131145928
Molecular FormulaC9H7ClFNS
Molecular Weight215.68 g/mol
Exact Mass215.00
IUPAC Name6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine
SMILESNc1cc2c(F)csc2cc1CCl
InChIInChI=1S/C9H7ClFNS/c10-3-5-1-9-6(2-8(5)12)7(11)4-13-9/h1-2,4H,3,12H2
InChIKeyDPUOEGDCLXQENI-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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Related Compounds

[6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol
CID 130877236
5-(chloromethyl)-3-fluoro-6-methoxy-1-benzothiophene
CID 130840050
3-fluoro-5-iodo-1-benzothiophen-6-amine
CID 130788932
6-(chloromethyl)-1-benzothiophene-2,5-diamine
CID 130788528
5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene
CID 130941891
5-bromo-6-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 130884248
4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine
CID 130941932
3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene
CID 131138182
6-chloro-3-fluoro-5-methoxy-1-benzothiophene
CID 130969688
5-bromo-3-fluoro-1-benzothiophen-6-ol
CID 130961255
3-(bromomethyl)-5,6-difluoro-1-benzothiophene
CID 130855657
3-fluoro-4-methyl-1-benzothiophen-5-amine
CID 131075761

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine?
The IUPAC name of 6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine (CID 131145928) is 6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine.
What is the SMILES notation for 6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine?
The canonical SMILES for 6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine is Nc1cc2c(F)csc2cc1CCl.
What is the InChIKey of 6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine?
The InChIKey is DPUOEGDCLXQENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNS/c10-3-5-1-9-6(2-8(5)12)7(11)4-13-9/h1-2,4H,3,12H2.
What are the key properties of 6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine?
6-(chloromethyl)-3-fluoro-1-benzothiophen-5-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 6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine is sourced from PubChem (CID 131145928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).