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

C11H13F5S — CID 123833213

IUPAC3-(difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene
SMILESCC1=CCC(SCC(F)(F)F)=C(C)C1C(F)F
InChIInChI=1S/C11H13F5S/c1-6-3-4-8(17-5-11(14,15)16)7(2)9(6)10(12)13/h3,9-10H,4-5H2,1-2H3
InChIKeyZKMVRFWQURUYFN-UHFFFAOYSA-N
MW272.28 g/mol
LogP4.79
Rot. Bonds3

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

3-(difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene (PubChem CID 123833213) has the molecular formula C11H13F5S and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-(difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-(difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene
PubChem CID123833213
Molecular FormulaC11H13F5S
Molecular Weight272.28 g/mol
Exact Mass272.07
IUPAC Name3-(difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene
SMILESCC1=CCC(SCC(F)(F)F)=C(C)C1C(F)F
InChIInChI=1S/C11H13F5S/c1-6-3-4-8(17-5-11(14,15)16)7(2)9(6)10(12)13/h3,9-10H,4-5H2,1-2H3
InChIKeyZKMVRFWQURUYFN-UHFFFAOYSA-N
XLogP4.79
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 ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Fluoro-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydrothiopyran
CID 85975912
6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
6-butan-2-yl-2-fluoro-3,4-dihydro-2H-thiopyran
CID 67802537
(3Z)-3-ethylidene-4,4-difluorothiane
CID 68033467
(E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-methylsulfanylhex-2-ene
CID 87187712
3-Ethyl-4,4,5,5,5-pentafluoro-1-propylsulfanylpent-2-ene
CID 90955522
4,4,5,5,5-Pentafluoro-3-methyl-1-propylsulfanylpent-2-ene
CID 90974987
1-Ethylsulfanyl-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene
CID 91003034
3-Ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene
CID 91064009
4,4,5,5,6,6,6-Heptafluoro-3-methyl-1-methylsulfanylhex-2-ene
CID 91261636
3-Ethyl-1-ethylsulfanyl-4,4,5,5,6,6,6-heptafluorohex-2-ene
CID 91534912
4,4,5,5,6,6,6-Heptafluoro-3-methyl-1-propylsulfanylhex-2-ene
CID 91575657

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene?
The IUPAC name of 3-(difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene (CID 123833213) is 3-(difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene.
What is the SMILES notation for 3-(difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene?
The canonical SMILES for 3-(difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene is CC1=CCC(SCC(F)(F)F)=C(C)C1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene?
The InChIKey is ZKMVRFWQURUYFN-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/h3,9-10H,4-5H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene?
3-(difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene has a molecular weight of 272.28 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,4-diene is sourced from PubChem (CID 123833213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).