2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol

C12H11F3O — CID 11528711

IUPAC2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O/c1-11(2,16)8-7-9-3-5-10(6-4-9)12(13,14)15/h3-6,16H,1-2H3
InChIKeyOKTRUYSUCGJWKY-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.83
Rot. Bonds

About 2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol

2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol (PubChem CID 11528711) has the molecular formula C12H11F3O and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol
PubChem CID11528711
Molecular FormulaC12H11F3O
Molecular Weight228.21 g/mol
Exact Mass228.08
IUPAC Name2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O/c1-11(2,16)8-7-9-3-5-10(6-4-9)12(13,14)15/h3-6,16H,1-2H3
InChIKeyOKTRUYSUCGJWKY-UHFFFAOYSA-N
XLogP2.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol (CID 11528711) is 2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol is CC(C)(O)C#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol?
The InChIKey is OKTRUYSUCGJWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O/c1-11(2,16)8-7-9-3-5-10(6-4-9)12(13,14)15/h3-6,16H,1-2H3.
What are the key properties of 2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol?
2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol has a molecular weight of 228.21 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol is sourced from PubChem (CID 11528711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).