2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene

C17H16ClFS — CID 79438075

IUPAC2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
SMILESFc1ccc(C(CCl)CC2Cc3ccccc3S2)cc1
InChIInChI=1S/C17H16ClFS/c18-11-14(12-5-7-15(19)8-6-12)10-16-9-13-3-1-2-4-17(13)20-16/h1-8,14,16H,9-11H2
InChIKeyZGUKESLMYHLAEF-UHFFFAOYSA-N
MW306.83 g/mol
LogP5.26
Rot. Bonds4

About 2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene

2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79438075) has the molecular formula C17H16ClFS and a molecular weight of 306.83 g/mol. Its IUPAC name is 2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
PubChem CID79438075
Molecular FormulaC17H16ClFS
Molecular Weight306.83 g/mol
Exact Mass306.06
IUPAC Name2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
SMILESFc1ccc(C(CCl)CC2Cc3ccccc3S2)cc1
InChIInChI=1S/C17H16ClFS/c18-11-14(12-5-7-15(19)8-6-12)10-16-9-13-3-1-2-4-17(13)20-16/h1-8,14,16H,9-11H2
InChIKeyZGUKESLMYHLAEF-UHFFFAOYSA-N
XLogP5.26
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 ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)propan-1-ol
CID 79438467
2-(4-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 79433827
2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene
CID 79224178
2,3-dihydro-1-benzothiophen-2-yl-(4-fluorophenyl)methanamine
CID 105087837
2-(3-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 79433944
2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene
CID 79228756
1-chloro-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propan-2-amine
CID 79224418
3-(2,3-dihydro-1-benzothiophen-2-yl)-2-(2-methylphenyl)propan-1-ol
CID 79421193
1-(5-fluoro-2,3-dihydro-1-benzothiophen-2-yl)propan-2-ol
CID 117200974
N-[2,3-dihydro-1-benzothiophen-2-yl-(4-fluorophenyl)methyl]ethanamine
CID 105088110
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
2-(3-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 79430861

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene (CID 79438075) is 2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene is Fc1ccc(C(CCl)CC2Cc3ccccc3S2)cc1.
What is the InChIKey of 2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is ZGUKESLMYHLAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFS/c18-11-14(12-5-7-15(19)8-6-12)10-16-9-13-3-1-2-4-17(13)20-16/h1-8,14,16H,9-11H2.
What are the key properties of 2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 306.83 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79438075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).