2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene

C16H12BrFS — CID 81104328

IUPAC2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene
SMILESCc1ccc(C(Br)c2cc3ccc(F)cc3s2)cc1
InChIInChI=1S/C16H12BrFS/c1-10-2-4-11(5-3-10)16(17)15-8-12-6-7-13(18)9-14(12)19-15/h2-9,16H,1H3
InChIKeyQDMDEWMNSWXJTR-UHFFFAOYSA-N
MW335.24 g/mol
LogP5.83
Rot. Bonds2

About 2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene

2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene (PubChem CID 81104328) has the molecular formula C16H12BrFS and a molecular weight of 335.24 g/mol. Its IUPAC name is 2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene
PubChem CID81104328
Molecular FormulaC16H12BrFS
Molecular Weight335.24 g/mol
Exact Mass333.98
IUPAC Name2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene
SMILESCc1ccc(C(Br)c2cc3ccc(F)cc3s2)cc1
InChIInChI=1S/C16H12BrFS/c1-10-2-4-11(5-3-10)16(17)15-8-12-6-7-13(18)9-14(12)19-15/h2-9,16H,1H3
InChIKeyQDMDEWMNSWXJTR-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.24
LogP ≤ 55.83
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-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 81105092
[(6-fluoro-1-benzothiophen-2-yl)-(4-methylphenyl)methyl]hydrazine
CID 105285355
2-[bromo-(2,5-dibromophenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104395
(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methanol
CID 81104251
(5-fluoro-1-benzothiophen-2-yl)-(4-methylphenyl)methanol
CID 105078220
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81105658
(4-ethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
CID 81104853
2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104121
1-[bromo-(4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63437391
N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
CID 81114889
2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene
CID 63443757
1-(6-fluoro-1-benzothiophen-2-yl)propan-1-amine
CID 114979546

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene?
The IUPAC name of 2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene (CID 81104328) is 2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene.
What is the SMILES notation for 2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene?
The canonical SMILES for 2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene is Cc1ccc(C(Br)c2cc3ccc(F)cc3s2)cc1.
What is the InChIKey of 2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene?
The InChIKey is QDMDEWMNSWXJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFS/c1-10-2-4-11(5-3-10)16(17)15-8-12-6-7-13(18)9-14(12)19-15/h2-9,16H,1H3.
What are the key properties of 2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene?
2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene has a molecular weight of 335.24 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene is sourced from PubChem (CID 81104328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).