3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene

C17H16ClFS — CID 79454458

IUPAC3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
SMILESFc1ccccc1C(CCl)CC1CSc2ccccc21
InChIInChI=1S/C17H16ClFS/c18-10-12(14-5-1-3-7-16(14)19)9-13-11-20-17-8-4-2-6-15(13)17/h1-8,12-13H,9-11H2
InChIKeyMOHIBYNIVZDFJH-UHFFFAOYSA-N
MW306.83 g/mol
LogP5.43
Rot. Bonds4

About 3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene

3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79454458) has the molecular formula C17H16ClFS and a molecular weight of 306.83 g/mol. Its IUPAC name is 3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
PubChem CID79454458
Molecular FormulaC17H16ClFS
Molecular Weight306.83 g/mol
Exact Mass306.06
IUPAC Name3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
SMILESFc1ccccc1C(CCl)CC1CSc2ccccc21
InChIInChI=1S/C17H16ClFS/c18-10-12(14-5-1-3-7-16(14)19)9-13-11-20-17-8-4-2-6-15(13)17/h1-8,12-13H,9-11H2
InChIKeyMOHIBYNIVZDFJH-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.83
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene (CID 79454458) is 3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene is Fc1ccccc1C(CCl)CC1CSc2ccccc21.
What is the InChIKey of 3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is MOHIBYNIVZDFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFS/c18-10-12(14-5-1-3-7-16(14)19)9-13-11-20-17-8-4-2-6-15(13)17/h1-8,12-13H,9-11H2.
What are the key properties of 3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 306.83 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(2-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79454458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).