2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol

C22H14F8O2 — CID 14717583

IUPAC2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1c(F)c(F)c(-c2c(F)c(F)c(C#CC(C)(C)O)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H14F8O2/c1-21(2,31)7-5-9-13(23)17(27)11(18(28)14(9)24)12-19(29)15(25)10(16(26)20(12)30)6-8-22(3,4)32/h31-32H,1-4H3
InChIKeyYDLUFLVBWLBSJV-UHFFFAOYSA-N
MW462.34 g/mol
LogP4.71
Rot. Bonds1

About 2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol

2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol (PubChem CID 14717583) has the molecular formula C22H14F8O2 and a molecular weight of 462.34 g/mol. Its IUPAC name is 2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol
PubChem CID14717583
Molecular FormulaC22H14F8O2
Molecular Weight462.34 g/mol
Exact Mass462.09
IUPAC Name2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1c(F)c(F)c(-c2c(F)c(F)c(C#CC(C)(C)O)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H14F8O2/c1-21(2,31)7-5-9-13(23)17(27)11(18(28)14(9)24)12-19(29)15(25)10(16(26)20(12)30)6-8-22(3,4)32/h31-32H,1-4H3
InChIKeyYDLUFLVBWLBSJV-UHFFFAOYSA-N
XLogP4.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol (CID 14717583) is 2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol is CC(C)(O)C#Cc1c(F)c(F)c(-c2c(F)c(F)c(C#CC(C)(C)O)c(F)c2F)c(F)c1F.
What is the InChIKey of 2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol?
The InChIKey is YDLUFLVBWLBSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F8O2/c1-21(2,31)7-5-9-13(23)17(27)11(18(28)14(9)24)12-19(29)15(25)10(16(26)20(12)30)6-8-22(3,4)32/h31-32H,1-4H3.
What are the key properties of 2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol?
2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol has a molecular weight of 462.34 g/mol, XLogP of 4.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]but-3-yn-2-ol is sourced from PubChem (CID 14717583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).