3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol

C11H12FNOS — CID 167469385

IUPAC3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol
SMILESOc1cccc2scc(CCNCF)c12
InChIInChI=1S/C11H12FNOS/c12-7-13-5-4-8-6-15-10-3-1-2-9(14)11(8)10/h1-3,6,13-14H,4-5,7H2
InChIKeyROKWVYRWJWRHNM-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.67
Rot. Bonds4

About 3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol

3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol (PubChem CID 167469385) has the molecular formula C11H12FNOS and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol.

Molecular Properties

Compound Name3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol
PubChem CID167469385
Molecular FormulaC11H12FNOS
Molecular Weight225.29 g/mol
Exact Mass225.06
IUPAC Name3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol
SMILESOc1cccc2scc(CCNCF)c12
InChIInChI=1S/C11H12FNOS/c12-7-13-5-4-8-6-15-10-3-1-2-9(14)11(8)10/h1-3,6,13-14H,4-5,7H2
InChIKeyROKWVYRWJWRHNM-UHFFFAOYSA-N
XLogP2.67
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol?
The IUPAC name of 3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol (CID 167469385) is 3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol.
What is the SMILES notation for 3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol?
The canonical SMILES for 3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol is Oc1cccc2scc(CCNCF)c12.
What is the InChIKey of 3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol?
The InChIKey is ROKWVYRWJWRHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNOS/c12-7-13-5-4-8-6-15-10-3-1-2-9(14)11(8)10/h1-3,6,13-14H,4-5,7H2.
What are the key properties of 3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol?
3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol has a molecular weight of 225.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(fluoromethylamino)ethyl]-1-benzothiophen-4-ol is sourced from PubChem (CID 167469385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).