3-fluoro-4-methyl-1-benzothiophen-5-amine

C9H8FNS — CID 131075761

IUPAC3-fluoro-4-methyl-1-benzothiophen-5-amine
SMILESCc1c(N)ccc2scc(F)c12
InChIInChI=1S/C9H8FNS/c1-5-7(11)2-3-8-9(5)6(10)4-12-8/h2-4H,11H2,1H3
InChIKeyJKANZPBDCGRMGK-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.93
Rot. Bonds

About 3-fluoro-4-methyl-1-benzothiophen-5-amine

3-fluoro-4-methyl-1-benzothiophen-5-amine (PubChem CID 131075761) has the molecular formula C9H8FNS and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-fluoro-4-methyl-1-benzothiophen-5-amine.

Molecular Properties

Compound Name3-fluoro-4-methyl-1-benzothiophen-5-amine
PubChem CID131075761
Molecular FormulaC9H8FNS
Molecular Weight181.24 g/mol
Exact Mass181.04
IUPAC Name3-fluoro-4-methyl-1-benzothiophen-5-amine
SMILESCc1c(N)ccc2scc(F)c12
InChIInChI=1S/C9H8FNS/c1-5-7(11)2-3-8-9(5)6(10)4-12-8/h2-4H,11H2,1H3
InChIKeyJKANZPBDCGRMGK-UHFFFAOYSA-N
XLogP2.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-fluoro-1-benzothiophen-5-amine
CID 130956296
4-bromo-3-methyl-1-benzothiophen-5-amine
CID 130909893
ethane;4-fluoro-3-methyl-1-benzothiophene
CID 176569094
5-ethoxy-3-fluoro-1-benzothiophene-4-thiol
CID 130792743
5-amino-3-methyl-1-benzothiophene-4-carbonitrile
CID 130961168
4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine
CID 130941932
4-ethyl-3-fluoro-5-iodo-1-benzothiophene
CID 130816872
3,4-difluoro-2-methylaniline;ethane
CID 143670035
3-fluoro-4,6-dimethyl-1-benzothiophene
CID 130956380
4-(difluoromethyl)-5-fluoro-3-methyl-1-benzothiophene
CID 130870686
4-ethyl-3-fluoro-1-benzothiophene-5-carbaldehyde
CID 131146483
ethyl 2-(4-fluoro-1-benzothiophen-3-yl)acetate
CID 86137864

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-1-benzothiophen-5-amine?
The IUPAC name of 3-fluoro-4-methyl-1-benzothiophen-5-amine (CID 131075761) is 3-fluoro-4-methyl-1-benzothiophen-5-amine.
What is the SMILES notation for 3-fluoro-4-methyl-1-benzothiophen-5-amine?
The canonical SMILES for 3-fluoro-4-methyl-1-benzothiophen-5-amine is Cc1c(N)ccc2scc(F)c12.
What is the InChIKey of 3-fluoro-4-methyl-1-benzothiophen-5-amine?
The InChIKey is JKANZPBDCGRMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNS/c1-5-7(11)2-3-8-9(5)6(10)4-12-8/h2-4H,11H2,1H3.
What are the key properties of 3-fluoro-4-methyl-1-benzothiophen-5-amine?
3-fluoro-4-methyl-1-benzothiophen-5-amine has a molecular weight of 181.24 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-1-benzothiophen-5-amine is sourced from PubChem (CID 131075761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).