2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene

C11H11Cl2F3S — CID 134628678

IUPAC2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccc(CCCCl)cc1CCl
InChIInChI=1S/C11H11Cl2F3S/c12-5-1-2-8-3-4-10(9(6-8)7-13)17-11(14,15)16/h3-4,6H,1-2,5,7H2
InChIKeyFJKZLGJCLKXHON-UHFFFAOYSA-N
MW303.18 g/mol
LogP5.21
Rot. Bonds5

About 2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene

2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene (PubChem CID 134628678) has the molecular formula C11H11Cl2F3S and a molecular weight of 303.18 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene
PubChem CID134628678
Molecular FormulaC11H11Cl2F3S
Molecular Weight303.18 g/mol
Exact Mass301.99
IUPAC Name2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccc(CCCCl)cc1CCl
InChIInChI=1S/C11H11Cl2F3S/c12-5-1-2-8-3-4-10(9(6-8)7-13)17-11(14,15)16/h3-4,6H,1-2,5,7H2
InChIKeyFJKZLGJCLKXHON-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.18
LogP ≤ 55.21
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 2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene (CID 134628678) is 2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1ccc(CCCCl)cc1CCl.
What is the InChIKey of 2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene?
The InChIKey is FJKZLGJCLKXHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2F3S/c12-5-1-2-8-3-4-10(9(6-8)7-13)17-11(14,15)16/h3-4,6H,1-2,5,7H2.
What are the key properties of 2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene?
2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene has a molecular weight of 303.18 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 134628678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).