2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol

C16H17F5O3S — CID 176654016

IUPAC2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol
SMILESOC1CCCCC1Oc1ccc(SC(F)(F)F)c2c1CC(F)(F)C2O
InChIInChI=1S/C16H17F5O3S/c17-15(18)7-8-10(24-11-4-2-1-3-9(11)22)5-6-12(13(8)14(15)23)25-16(19,20)21/h5-6,9,11,14,22-23H,1-4,7H2
InChIKeyQTNQXJUHFHVWGI-UHFFFAOYSA-N
MW384.37 g/mol
LogP4.21
Rot. Bonds3

About 2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol

2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol (PubChem CID 176654016) has the molecular formula C16H17F5O3S and a molecular weight of 384.37 g/mol. Its IUPAC name is 2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol
PubChem CID176654016
Molecular FormulaC16H17F5O3S
Molecular Weight384.37 g/mol
Exact Mass384.08
IUPAC Name2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol
SMILESOC1CCCCC1Oc1ccc(SC(F)(F)F)c2c1CC(F)(F)C2O
InChIInChI=1S/C16H17F5O3S/c17-15(18)7-8-10(24-11-4-2-1-3-9(11)22)5-6-12(13(8)14(15)23)25-16(19,20)21/h5-6,9,11,14,22-23H,1-4,7H2
InChIKeyQTNQXJUHFHVWGI-UHFFFAOYSA-N
XLogP4.21
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol?
The IUPAC name of 2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol (CID 176654016) is 2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for 2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol?
The canonical SMILES for 2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol is OC1CCCCC1Oc1ccc(SC(F)(F)F)c2c1CC(F)(F)C2O.
What is the InChIKey of 2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol?
The InChIKey is QTNQXJUHFHVWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5O3S/c17-15(18)7-8-10(24-11-4-2-1-3-9(11)22)5-6-12(13(8)14(15)23)25-16(19,20)21/h5-6,9,11,14,22-23H,1-4,7H2.
What are the key properties of 2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol?
2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol has a molecular weight of 384.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-(2-hydroxycyclohexyl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 176654016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).