3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene

C17H14BrFS — CID 79434071

IUPAC3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene
SMILESFc1ccc(C(CBr)Cc2csc3ccccc23)cc1
InChIInChI=1S/C17H14BrFS/c18-10-13(12-5-7-15(19)8-6-12)9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11,13H,9-10H2
InChIKeyIGVSELCQRQMLIO-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.76
Rot. Bonds4

About 3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene

3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene (PubChem CID 79434071) has the molecular formula C17H14BrFS and a molecular weight of 349.27 g/mol. Its IUPAC name is 3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene
PubChem CID79434071
Molecular FormulaC17H14BrFS
Molecular Weight349.27 g/mol
Exact Mass348.00
IUPAC Name3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene
SMILESFc1ccc(C(CBr)Cc2csc3ccccc23)cc1
InChIInChI=1S/C17H14BrFS/c18-10-13(12-5-7-15(19)8-6-12)9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11,13H,9-10H2
InChIKeyIGVSELCQRQMLIO-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.76
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

3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene
CID 79434965
3-(1-benzothiophen-3-yl)-2-phenylpropan-1-amine
CID 65429469
3-(3-chloro-2-phenylpropyl)-1-benzothiophene
CID 66033225
3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene
CID 79437262
1-[1-bromo-3-(2-chlorophenyl)propan-2-yl]-4-fluorobenzene
CID 79435232
3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene
CID 66043559
1-[1-bromo-3-(4-fluorophenyl)propan-2-yl]-4-fluorobenzene
CID 79435525
2-(1-benzothiophen-3-yl)-1-phenylethanamine
CID 62720010
2-(1-benzothiophen-3-yl)-1-(3,4,5-trifluorophenyl)ethanamine
CID 63736733
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
[2-(1-benzothiophen-3-yl)-1-(2-bromo-4-fluorophenyl)ethyl]hydrazine
CID 105291698
[2-(1-benzothiophen-3-yl)-1-(3,4-difluorophenyl)ethyl]hydrazine
CID 105197098

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene?
The IUPAC name of 3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene (CID 79434071) is 3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene.
What is the SMILES notation for 3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene?
The canonical SMILES for 3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene is Fc1ccc(C(CBr)Cc2csc3ccccc23)cc1.
What is the InChIKey of 3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene?
The InChIKey is IGVSELCQRQMLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFS/c18-10-13(12-5-7-15(19)8-6-12)9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11,13H,9-10H2.
What are the key properties of 3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene?
3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene has a molecular weight of 349.27 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene is sourced from PubChem (CID 79434071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).