1-(bromomethyl)-3-(difluoromethylsulfanyl)benzene

C8H7BrF2S — CID 2774173

IUPAC1-(bromomethyl)-3-(difluoromethylsulfanyl)benzene
SMILESFC(F)Sc1cccc(CBr)c1
InChIInChI=1S/C8H7BrF2S/c9-5-6-2-1-3-7(4-6)12-8(10)11/h1-4,8H,5H2
InChIKeyZFMYYHUUPPWSDG-UHFFFAOYSA-N
MW253.11 g/mol
LogP3.90
Rot. Bonds3

About 1-(bromomethyl)-3-(difluoromethylsulfanyl)benzene

1-(bromomethyl)-3-(difluoromethylsulfanyl)benzene (PubChem CID 2774173) has the molecular formula C8H7BrF2S and a molecular weight of 253.11 g/mol. Its IUPAC name is 1-(bromomethyl)-3-(difluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-(difluoromethylsulfanyl)benzene
PubChem CID2774173
Molecular FormulaC8H7BrF2S
Molecular Weight253.11 g/mol
Exact Mass251.94
IUPAC Name1-(bromomethyl)-3-(difluoromethylsulfanyl)benzene
SMILESFC(F)Sc1cccc(CBr)c1
InChIInChI=1S/C8H7BrF2S/c9-5-6-2-1-3-7(4-6)12-8(10)11/h1-4,8H,5H2
InChIKeyZFMYYHUUPPWSDG-UHFFFAOYSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(bromomethyl)-3-(difluoromethylsulfanyl)benzene?
The IUPAC name of 1-(bromomethyl)-3-(difluoromethylsulfanyl)benzene (CID 2774173) is 1-(bromomethyl)-3-(difluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-(difluoromethylsulfanyl)benzene?
The canonical SMILES for 1-(bromomethyl)-3-(difluoromethylsulfanyl)benzene is FC(F)Sc1cccc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-(difluoromethylsulfanyl)benzene?
The InChIKey is ZFMYYHUUPPWSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2S/c9-5-6-2-1-3-7(4-6)12-8(10)11/h1-4,8H,5H2.
What are the key properties of 1-(bromomethyl)-3-(difluoromethylsulfanyl)benzene?
1-(bromomethyl)-3-(difluoromethylsulfanyl)benzene has a molecular weight of 253.11 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-(difluoromethylsulfanyl)benzene is sourced from PubChem (CID 2774173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).