[1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene

C16H12Br2F4S — CID 88751128

IUPAC[1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene
SMILESFC(F)C(Br)(SC(Br)(c1ccccc1)C(F)F)c1ccccc1
InChIInChI=1S/C16H12Br2F4S/c17-15(13(19)20,11-7-3-1-4-8-11)23-16(18,14(21)22)12-9-5-2-6-10-12/h1-10,13-14H
InChIKeyWXDARIUBAPSMHL-UHFFFAOYSA-N
MW472.14 g/mol
LogP6.75
Rot. Bonds6

About [1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene

[1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene (PubChem CID 88751128) has the molecular formula C16H12Br2F4S and a molecular weight of 472.14 g/mol. Its IUPAC name is [1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene.

Molecular Properties

Compound Name[1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene
PubChem CID88751128
Molecular FormulaC16H12Br2F4S
Molecular Weight472.14 g/mol
Exact Mass469.90
IUPAC Name[1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene
SMILESFC(F)C(Br)(SC(Br)(c1ccccc1)C(F)F)c1ccccc1
InChIInChI=1S/C16H12Br2F4S/c17-15(13(19)20,11-7-3-1-4-8-11)23-16(18,14(21)22)12-9-5-2-6-10-12/h1-10,13-14H
InChIKeyWXDARIUBAPSMHL-UHFFFAOYSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.14
LogP ≤ 56.75
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

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(1-bromo-1-phenylethyl)benzene
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Frequently Asked Questions

What is the IUPAC name of [1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene?
The IUPAC name of [1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene (CID 88751128) is [1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene.
What is the SMILES notation for [1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene?
The canonical SMILES for [1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene is FC(F)C(Br)(SC(Br)(c1ccccc1)C(F)F)c1ccccc1.
What is the InChIKey of [1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene?
The InChIKey is WXDARIUBAPSMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2F4S/c17-15(13(19)20,11-7-3-1-4-8-11)23-16(18,14(21)22)12-9-5-2-6-10-12/h1-10,13-14H.
What are the key properties of [1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene?
[1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene has a molecular weight of 472.14 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-1-(1-bromo-2,2-difluoro-1-phenylethyl)sulfanyl-2,2-difluoroethyl]benzene is sourced from PubChem (CID 88751128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).