1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene

C11H10F6S — CID 86059267

IUPAC1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene
SMILESCC(SCCC(F)(F)F)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H10F6S/c1-6(18-3-2-11(15,16)17)7-4-8(12)10(14)9(13)5-7/h4-6H,2-3H2,1H3
InChIKeyTZNDXGSDTBOOBO-UHFFFAOYSA-N
MW288.26 g/mol
LogP4.85
Rot. Bonds4

About 1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene

1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene (PubChem CID 86059267) has the molecular formula C11H10F6S and a molecular weight of 288.26 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene
PubChem CID86059267
Molecular FormulaC11H10F6S
Molecular Weight288.26 g/mol
Exact Mass288.04
IUPAC Name1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene
SMILESCC(SCCC(F)(F)F)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H10F6S/c1-6(18-3-2-11(15,16)17)7-4-8(12)10(14)9(13)5-7/h4-6H,2-3H2,1H3
InChIKeyTZNDXGSDTBOOBO-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene (CID 86059267) is 1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene is CC(SCCC(F)(F)F)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene?
The InChIKey is TZNDXGSDTBOOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6S/c1-6(18-3-2-11(15,16)17)7-4-8(12)10(14)9(13)5-7/h4-6H,2-3H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene?
1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene has a molecular weight of 288.26 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[1-(3,3,3-trifluoropropylsulfanyl)ethyl]benzene is sourced from PubChem (CID 86059267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).