2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene

C11H13F5S — CID 173040662

IUPAC2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene
SMILESCC1=C(C(F)F)C(C)=C(SCC(F)(F)F)CC1
InChIInChI=1S/C11H13F5S/c1-6-3-4-8(17-5-11(14,15)16)7(2)9(6)10(12)13/h10H,3-5H2,1-2H3
InChIKeyUWWJZCBRCFJDHL-UHFFFAOYSA-N
MW272.28 g/mol
LogP4.93
Rot. Bonds3

About 2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene

2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene (PubChem CID 173040662) has the molecular formula C11H13F5S and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene
PubChem CID173040662
Molecular FormulaC11H13F5S
Molecular Weight272.28 g/mol
Exact Mass272.07
IUPAC Name2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene
SMILESCC1=C(C(F)F)C(C)=C(SCC(F)(F)F)CC1
InChIInChI=1S/C11H13F5S/c1-6-3-4-8(17-5-11(14,15)16)7(2)9(6)10(12)13/h10H,3-5H2,1-2H3
InChIKeyUWWJZCBRCFJDHL-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene (CID 173040662) is 2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene is CC1=C(C(F)F)C(C)=C(SCC(F)(F)F)CC1.
What is the InChIKey of 2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene?
The InChIKey is UWWJZCBRCFJDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5S/c1-6-3-4-8(17-5-11(14,15)16)7(2)9(6)10(12)13/h10H,3-5H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene?
2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene has a molecular weight of 272.28 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene is sourced from PubChem (CID 173040662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).