1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane

C8H12F4S — CID 66796163

IUPAC1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane
SMILESFC1CCC(SCC(F)(F)F)CC1
InChIInChI=1S/C8H12F4S/c9-6-1-3-7(4-2-6)13-5-8(10,11)12/h6-7H,1-5H2
InChIKeyONTAQJZSGRZFIT-UHFFFAOYSA-N
MW216.24 g/mol
LogP3.56
Rot. Bonds2

About 1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane

1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane (PubChem CID 66796163) has the molecular formula C8H12F4S and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane.

Molecular Properties

Compound Name1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane
PubChem CID66796163
Molecular FormulaC8H12F4S
Molecular Weight216.24 g/mol
Exact Mass216.06
IUPAC Name1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane
SMILESFC1CCC(SCC(F)(F)F)CC1
InChIInChI=1S/C8H12F4S/c9-6-1-3-7(4-2-6)13-5-8(10,11)12/h6-7H,1-5H2
InChIKeyONTAQJZSGRZFIT-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane?
The IUPAC name of 1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane (CID 66796163) is 1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane.
What is the SMILES notation for 1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane?
The canonical SMILES for 1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane is FC1CCC(SCC(F)(F)F)CC1.
What is the InChIKey of 1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane?
The InChIKey is ONTAQJZSGRZFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F4S/c9-6-1-3-7(4-2-6)13-5-8(10,11)12/h6-7H,1-5H2.
What are the key properties of 1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane?
1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane has a molecular weight of 216.24 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(2,2,2-trifluoroethylsulfanyl)cyclohexane is sourced from PubChem (CID 66796163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).