2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol

C13H13F3O — CID 130211257

IUPAC2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol
SMILESC#CCC(C)(O)c1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O/c1-4-5-12(3,17)10-6-9(2)7-11(8-10)13(14,15)16/h1,6-8,17H,5H2,2-3H3
InChIKeyLIUQIHVJQVZIKT-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.24
Rot. Bonds2

About 2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol

2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol (PubChem CID 130211257) has the molecular formula C13H13F3O and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol.

Molecular Properties

Compound Name2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol
PubChem CID130211257
Molecular FormulaC13H13F3O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol
SMILESC#CCC(C)(O)c1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O/c1-4-5-12(3,17)10-6-9(2)7-11(8-10)13(14,15)16/h1,6-8,17H,5H2,2-3H3
InChIKeyLIUQIHVJQVZIKT-UHFFFAOYSA-N
XLogP3.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.24
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-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol?
The IUPAC name of 2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol (CID 130211257) is 2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol.
What is the SMILES notation for 2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol?
The canonical SMILES for 2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol is C#CCC(C)(O)c1cc(C)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol?
The InChIKey is LIUQIHVJQVZIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O/c1-4-5-12(3,17)10-6-9(2)7-11(8-10)13(14,15)16/h1,6-8,17H,5H2,2-3H3.
What are the key properties of 2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol?
2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol has a molecular weight of 242.24 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(trifluoromethyl)phenyl]pent-4-yn-2-ol is sourced from PubChem (CID 130211257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).