1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene

C10H9BrF3IS — CID 118809748

IUPAC1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1cccc(CCCBr)c1I
InChIInChI=1S/C10H9BrF3IS/c11-6-2-4-7-3-1-5-8(9(7)15)16-10(12,13)14/h1,3,5H,2,4,6H2
InChIKeyXLYYNZFHANWPSF-UHFFFAOYSA-N
MW425.05 g/mol
LogP5.23
Rot. Bonds4

About 1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene

1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene (PubChem CID 118809748) has the molecular formula C10H9BrF3IS and a molecular weight of 425.05 g/mol. Its IUPAC name is 1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene
PubChem CID118809748
Molecular FormulaC10H9BrF3IS
Molecular Weight425.05 g/mol
Exact Mass423.86
IUPAC Name1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1cccc(CCCBr)c1I
InChIInChI=1S/C10H9BrF3IS/c11-6-2-4-7-3-1-5-8(9(7)15)16-10(12,13)14/h1,3,5H,2,4,6H2
InChIKeyXLYYNZFHANWPSF-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.05
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene (CID 118809748) is 1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1cccc(CCCBr)c1I.
What is the InChIKey of 1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is XLYYNZFHANWPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3IS/c11-6-2-4-7-3-1-5-8(9(7)15)16-10(12,13)14/h1,3,5H,2,4,6H2.
What are the key properties of 1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene?
1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 425.05 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 118809748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).