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

C10H9ClF4S — CID 166641360

IUPAC1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene
SMILESFc1cc(SC(F)(F)F)ccc1CCCCl
InChIInChI=1S/C10H9ClF4S/c11-5-1-2-7-3-4-8(6-9(7)12)16-10(13,14)15/h3-4,6H,1-2,5H2
InChIKeyJSUZBNXAHXZOOV-UHFFFAOYSA-N
MW272.69 g/mol
LogP4.61
Rot. Bonds4

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

1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene (PubChem CID 166641360) has the molecular formula C10H9ClF4S and a molecular weight of 272.69 g/mol. Its IUPAC name is 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene
PubChem CID166641360
Molecular FormulaC10H9ClF4S
Molecular Weight272.69 g/mol
Exact Mass272.00
IUPAC Name1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene
SMILESFc1cc(SC(F)(F)F)ccc1CCCCl
InChIInChI=1S/C10H9ClF4S/c11-5-1-2-7-3-4-8(6-9(7)12)16-10(13,14)15/h3-4,6H,1-2,5H2
InChIKeyJSUZBNXAHXZOOV-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 54.61
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-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene (CID 166641360) is 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene is Fc1cc(SC(F)(F)F)ccc1CCCCl.
What is the InChIKey of 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is JSUZBNXAHXZOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF4S/c11-5-1-2-7-3-4-8(6-9(7)12)16-10(13,14)15/h3-4,6H,1-2,5H2.
What are the key properties of 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene?
1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 272.69 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 166641360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).