4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol

C14H14F4O2S — CID 145152946

IUPAC4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol
SMILESCSc1ccc(OC2CC(F)(F)C2)c2c1C(O)C(F)(F)C2
InChIInChI=1S/C14H14F4O2S/c1-21-10-3-2-9(20-7-4-13(15,16)5-7)8-6-14(17,18)12(19)11(8)10/h2-3,7,12,19H,4-6H2,1H3
InChIKeyLBHOQBPXCAGXGQ-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.81
Rot. Bonds3

About 4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol

4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol (PubChem CID 145152946) has the molecular formula C14H14F4O2S and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol
PubChem CID145152946
Molecular FormulaC14H14F4O2S
Molecular Weight322.32 g/mol
Exact Mass322.07
IUPAC Name4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol
SMILESCSc1ccc(OC2CC(F)(F)C2)c2c1C(O)C(F)(F)C2
InChIInChI=1S/C14H14F4O2S/c1-21-10-3-2-9(20-7-4-13(15,16)5-7)8-6-14(17,18)12(19)11(8)10/h2-3,7,12,19H,4-6H2,1H3
InChIKeyLBHOQBPXCAGXGQ-UHFFFAOYSA-N
XLogP3.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol?
The IUPAC name of 4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol (CID 145152946) is 4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol.
What is the SMILES notation for 4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol?
The canonical SMILES for 4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol is CSc1ccc(OC2CC(F)(F)C2)c2c1C(O)C(F)(F)C2.
What is the InChIKey of 4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol?
The InChIKey is LBHOQBPXCAGXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4O2S/c1-21-10-3-2-9(20-7-4-13(15,16)5-7)8-6-14(17,18)12(19)11(8)10/h2-3,7,12,19H,4-6H2,1H3.
What are the key properties of 4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol?
4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol has a molecular weight of 322.32 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol is sourced from PubChem (CID 145152946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).