1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine]

C18H20FNS — CID 70525237

IUPAC1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine]
SMILESFc1ccccc1C1SC2(CCNCC2)C2C=CCC=C12
InChIInChI=1S/C18H20FNS/c19-16-8-4-2-6-14(16)17-13-5-1-3-7-15(13)18(21-17)9-11-20-12-10-18/h2-8,15,17,20H,1,9-12H2
InChIKeyRTWZXOFHJGDSEW-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.24
Rot. Bonds1

About 1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine]

1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine] (PubChem CID 70525237) has the molecular formula C18H20FNS and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine].

Molecular Properties

Compound Name1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine]
PubChem CID70525237
Molecular FormulaC18H20FNS
Molecular Weight301.43 g/mol
Exact Mass301.13
IUPAC Name1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine]
SMILESFc1ccccc1C1SC2(CCNCC2)C2C=CCC=C12
InChIInChI=1S/C18H20FNS/c19-16-8-4-2-6-14(16)17-13-5-1-3-7-15(13)18(21-17)9-11-20-12-10-18/h2-8,15,17,20H,1,9-12H2
InChIKeyRTWZXOFHJGDSEW-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine]?
The IUPAC name of 1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine] (CID 70525237) is 1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine].
What is the SMILES notation for 1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine]?
The canonical SMILES for 1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine] is Fc1ccccc1C1SC2(CCNCC2)C2C=CCC=C12.
What is the InChIKey of 1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine]?
The InChIKey is RTWZXOFHJGDSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNS/c19-16-8-4-2-6-14(16)17-13-5-1-3-7-15(13)18(21-17)9-11-20-12-10-18/h2-8,15,17,20H,1,9-12H2.
What are the key properties of 1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine]?
1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine] has a molecular weight of 301.43 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)spiro[3a,6-dihydro-1H-2-benzothiophene-3,4'-piperidine] is sourced from PubChem (CID 70525237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).