4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol

C14H12F6O4S — CID 122515544

IUPAC4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESO=S(=O)(CF)c1ccc(OC2CC(F)(F)C2)c2c1C(O)C(F)(F)C2F
InChIInChI=1S/C14H12F6O4S/c15-5-25(22,23)8-2-1-7(24-6-3-13(17,18)4-6)9-10(8)12(21)14(19,20)11(9)16/h1-2,6,11-12,21H,3-5H2
InChIKeyRYIXCAGMLZAIDV-UHFFFAOYSA-N
MW390.30 g/mol
LogP3.26
Rot. Bonds4

About 4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol

4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol (PubChem CID 122515544) has the molecular formula C14H12F6O4S and a molecular weight of 390.30 g/mol. Its IUPAC name is 4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol
PubChem CID122515544
Molecular FormulaC14H12F6O4S
Molecular Weight390.30 g/mol
Exact Mass390.04
IUPAC Name4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESO=S(=O)(CF)c1ccc(OC2CC(F)(F)C2)c2c1C(O)C(F)(F)C2F
InChIInChI=1S/C14H12F6O4S/c15-5-25(22,23)8-2-1-7(24-6-3-13(17,18)4-6)9-10(8)12(21)14(19,20)11(9)16/h1-2,6,11-12,21H,3-5H2
InChIKeyRYIXCAGMLZAIDV-UHFFFAOYSA-N
XLogP3.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol with MolForge

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Related Compounds

(1S,3R)-2,2,3-trifluoro-4-(3-fluorocyclobutyl)oxy-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 122532896
3-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]cyclobutane-1-carbonitrile
CID 134259314
(1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 122532867
[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl] hypofluorite
CID 175168271
4-(3,3-difluorocyclobutyl)oxy-2,3-difluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol
CID 134586991
6-(3,3-difluorocyclobutyl)oxy-7-(difluoromethyl)-2,2,3,3-tetrafluoro-1H-inden-1-ol
CID 146523519
(1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol
CID 134260325
(1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethyl)-1,3-dihydroinden-1-ol
CID 134259153
4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol
CID 145152946
(1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134259275
(3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol
CID 122532844
(1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134599237

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The IUPAC name of 4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol (CID 122515544) is 4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for 4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The canonical SMILES for 4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol is O=S(=O)(CF)c1ccc(OC2CC(F)(F)C2)c2c1C(O)C(F)(F)C2F.
What is the InChIKey of 4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The InChIKey is RYIXCAGMLZAIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6O4S/c15-5-25(22,23)8-2-1-7(24-6-3-13(17,18)4-6)9-10(8)12(21)14(19,20)11(9)16/h1-2,6,11-12,21H,3-5H2.
What are the key properties of 4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol has a molecular weight of 390.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluorocyclobutyl)oxy-2,2,3-trifluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 122515544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).