1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene

C8H6BrF3S — CID 2777876

IUPAC1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccccc1CBr
InChIInChI=1S/C8H6BrF3S/c9-5-6-3-1-2-4-7(6)13-8(10,11)12/h1-4H,5H2
InChIKeyZSBCQBRVNBLWAW-UHFFFAOYSA-N
MW271.10 g/mol
LogP4.19
Rot. Bonds2

About 1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene

1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene (PubChem CID 2777876) has the molecular formula C8H6BrF3S and a molecular weight of 271.10 g/mol. Its IUPAC name is 1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene
PubChem CID2777876
Molecular FormulaC8H6BrF3S
Molecular Weight271.10 g/mol
Exact Mass269.93
IUPAC Name1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccccc1CBr
InChIInChI=1S/C8H6BrF3S/c9-5-6-3-1-2-4-7(6)13-8(10,11)12/h1-4H,5H2
InChIKeyZSBCQBRVNBLWAW-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 54.19
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)-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene (CID 2777876) is 1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1ccccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is ZSBCQBRVNBLWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3S/c9-5-6-3-1-2-4-7(6)13-8(10,11)12/h1-4H,5H2.
What are the key properties of 1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene?
1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 271.10 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 2777876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).