2-methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol

C11H7F5O — CID 15655332

IUPAC2-methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H7F5O/c1-11(2,17)4-3-5-6(12)8(14)10(16)9(15)7(5)13/h17H,1-2H3
InChIKeyNZJFDBGAZHTGNG-UHFFFAOYSA-N
MW250.17 g/mol
LogP2.50
Rot. Bonds

About 2-methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol

2-methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol (PubChem CID 15655332) has the molecular formula C11H7F5O and a molecular weight of 250.17 g/mol. Its IUPAC name is 2-methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol
PubChem CID15655332
Molecular FormulaC11H7F5O
Molecular Weight250.17 g/mol
Exact Mass250.04
IUPAC Name2-methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H7F5O/c1-11(2,17)4-3-5-6(12)8(14)10(16)9(15)7(5)13/h17H,1-2H3
InChIKeyNZJFDBGAZHTGNG-UHFFFAOYSA-N
XLogP2.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol (CID 15655332) is 2-methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol is CC(C)(O)C#Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol?
The InChIKey is NZJFDBGAZHTGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5O/c1-11(2,17)4-3-5-6(12)8(14)10(16)9(15)7(5)13/h17H,1-2H3.
What are the key properties of 2-methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol?
2-methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol has a molecular weight of 250.17 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,3,4,5,6-pentafluorophenyl)but-3-yn-2-ol is sourced from PubChem (CID 15655332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).