2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene

C15H8Br2F2S — CID 81105092

IUPAC2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene
SMILESFc1ccc2cc(C(Br)c3ccc(F)c(Br)c3)sc2c1
InChIInChI=1S/C15H8Br2F2S/c16-11-5-9(2-4-12(11)19)15(17)14-6-8-1-3-10(18)7-13(8)20-14/h1-7,15H
InChIKeySRTUZEDMVCYNMI-UHFFFAOYSA-N
MW418.10 g/mol
LogP6.43
Rot. Bonds2

About 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene

2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene (PubChem CID 81105092) has the molecular formula C15H8Br2F2S and a molecular weight of 418.10 g/mol. Its IUPAC name is 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene
PubChem CID81105092
Molecular FormulaC15H8Br2F2S
Molecular Weight418.10 g/mol
Exact Mass415.87
IUPAC Name2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene
SMILESFc1ccc2cc(C(Br)c3ccc(F)c(Br)c3)sc2c1
InChIInChI=1S/C15H8Br2F2S/c16-11-5-9(2-4-12(11)19)15(17)14-6-8-1-3-10(18)7-13(8)20-14/h1-7,15H
InChIKeySRTUZEDMVCYNMI-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.10
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104328
2-[bromo-(2,5-dibromophenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104395
2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene
CID 79996585
(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methanol
CID 81104251
(5-bromo-2-fluorophenyl)-(6-fluoro-1-benzothiophen-2-yl)methanol
CID 115820659
(3-bromo-2,6-difluorophenyl)-(6-fluoro-1-benzothiophen-2-yl)methanol
CID 106945171
(4-bromo-5-chlorothiophen-2-yl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
CID 102828053
(2,5-dibromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methanol
CID 81104668
2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene
CID 80534322
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81105658
2-(4-bromo-2-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
CID 115844575
N-[(4-bromophenyl)-(6-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
CID 81114889

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene?
The IUPAC name of 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene (CID 81105092) is 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene.
What is the SMILES notation for 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene?
The canonical SMILES for 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene is Fc1ccc2cc(C(Br)c3ccc(F)c(Br)c3)sc2c1.
What is the InChIKey of 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene?
The InChIKey is SRTUZEDMVCYNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2F2S/c16-11-5-9(2-4-12(11)19)15(17)14-6-8-1-3-10(18)7-13(8)20-14/h1-7,15H.
What are the key properties of 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene?
2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene has a molecular weight of 418.10 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene is sourced from PubChem (CID 81105092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).