1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene

C8H7BrF2OS — CID 12865379

IUPAC1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene
SMILESCOc1ccc(SC(F)(F)Br)cc1
InChIInChI=1S/C8H7BrF2OS/c1-12-6-2-4-7(5-3-6)13-8(9,10)11/h2-5H,1H3
InChIKeyHCTQREFLUVBWDV-UHFFFAOYSA-N
MW269.11 g/mol
LogP3.73
Rot. Bonds3

About 1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene

1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene (PubChem CID 12865379) has the molecular formula C8H7BrF2OS and a molecular weight of 269.11 g/mol. Its IUPAC name is 1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene.

Molecular Properties

Compound Name1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene
PubChem CID12865379
Molecular FormulaC8H7BrF2OS
Molecular Weight269.11 g/mol
Exact Mass267.94
IUPAC Name1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene
SMILESCOc1ccc(SC(F)(F)Br)cc1
InChIInChI=1S/C8H7BrF2OS/c1-12-6-2-4-7(5-3-6)13-8(9,10)11/h2-5H,1H3
InChIKeyHCTQREFLUVBWDV-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene?
The IUPAC name of 1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene (CID 12865379) is 1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene.
What is the SMILES notation for 1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene?
The canonical SMILES for 1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene is COc1ccc(SC(F)(F)Br)cc1.
What is the InChIKey of 1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene?
The InChIKey is HCTQREFLUVBWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2OS/c1-12-6-2-4-7(5-3-6)13-8(9,10)11/h2-5H,1H3.
What are the key properties of 1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene?
1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene has a molecular weight of 269.11 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(difluoro)methyl]sulfanyl-4-methoxybenzene is sourced from PubChem (CID 12865379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).