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

C11H8F4O — CID 10105321

IUPAC2-methyl-4-(2,3,5,6-tetrafluorophenyl)but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H8F4O/c1-11(2,16)4-3-6-9(14)7(12)5-8(13)10(6)15/h5,16H,1-2H3
InChIKeyRPHFHGRZJQGAJT-UHFFFAOYSA-N
MW232.18 g/mol
LogP2.37
Rot. Bonds

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

2-methyl-4-(2,3,5,6-tetrafluorophenyl)but-3-yn-2-ol (PubChem CID 10105321) has the molecular formula C11H8F4O and a molecular weight of 232.18 g/mol. Its IUPAC name is 2-methyl-4-(2,3,5,6-tetrafluorophenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-(2,3,5,6-tetrafluorophenyl)but-3-yn-2-ol
PubChem CID10105321
Molecular FormulaC11H8F4O
Molecular Weight232.18 g/mol
Exact Mass232.05
IUPAC Name2-methyl-4-(2,3,5,6-tetrafluorophenyl)but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H8F4O/c1-11(2,16)4-3-6-9(14)7(12)5-8(13)10(6)15/h5,16H,1-2H3
InChIKeyRPHFHGRZJQGAJT-UHFFFAOYSA-N
XLogP2.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.18
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-tetrafluorophenyl)but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-(2,3,5,6-tetrafluorophenyl)but-3-yn-2-ol (CID 10105321) is 2-methyl-4-(2,3,5,6-tetrafluorophenyl)but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-(2,3,5,6-tetrafluorophenyl)but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-(2,3,5,6-tetrafluorophenyl)but-3-yn-2-ol is CC(C)(O)C#Cc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-methyl-4-(2,3,5,6-tetrafluorophenyl)but-3-yn-2-ol?
The InChIKey is RPHFHGRZJQGAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4O/c1-11(2,16)4-3-6-9(14)7(12)5-8(13)10(6)15/h5,16H,1-2H3.
What are the key properties of 2-methyl-4-(2,3,5,6-tetrafluorophenyl)but-3-yn-2-ol?
2-methyl-4-(2,3,5,6-tetrafluorophenyl)but-3-yn-2-ol has a molecular weight of 232.18 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,3,5,6-tetrafluorophenyl)but-3-yn-2-ol is sourced from PubChem (CID 10105321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).