1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene

C9H8BrF3S — CID 154202846

IUPAC1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(SCCBr)cc1
InChIInChI=1S/C9H8BrF3S/c10-5-6-14-8-3-1-7(2-4-8)9(11,12)13/h1-4H,5-6H2
InChIKeyQCJHCGQPTBGUFH-UHFFFAOYSA-N
MW285.13 g/mol
LogP4.19
Rot. Bonds3

About 1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene

1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene (PubChem CID 154202846) has the molecular formula C9H8BrF3S and a molecular weight of 285.13 g/mol. Its IUPAC name is 1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene
PubChem CID154202846
Molecular FormulaC9H8BrF3S
Molecular Weight285.13 g/mol
Exact Mass283.95
IUPAC Name1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(SCCBr)cc1
InChIInChI=1S/C9H8BrF3S/c10-5-6-14-8-3-1-7(2-4-8)9(11,12)13/h1-4H,5-6H2
InChIKeyQCJHCGQPTBGUFH-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
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-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene (CID 154202846) is 1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(SCCBr)cc1.
What is the InChIKey of 1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene?
The InChIKey is QCJHCGQPTBGUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3S/c10-5-6-14-8-3-1-7(2-4-8)9(11,12)13/h1-4H,5-6H2.
What are the key properties of 1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene?
1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene has a molecular weight of 285.13 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 154202846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).