2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

C7H7F3O — CID 122452337

IUPAC2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESC#CC(O)(C1CC1)C(F)(F)F
InChIInChI=1S/C7H7F3O/c1-2-6(11,5-3-4-5)7(8,9)10/h1,5,11H,3-4H2
InChIKeyYUTOBKIFWVJCCA-UHFFFAOYSA-N
MW164.13 g/mol
LogP1.32
Rot. Bonds1

About 2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol

2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 122452337) has the molecular formula C7H7F3O and a molecular weight of 164.13 g/mol. Its IUPAC name is 2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID122452337
Molecular FormulaC7H7F3O
Molecular Weight164.13 g/mol
Exact Mass164.04
IUPAC Name2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
SMILESC#CC(O)(C1CC1)C(F)(F)F
InChIInChI=1S/C7H7F3O/c1-2-6(11,5-3-4-5)7(8,9)10/h1,5,11H,3-4H2
InChIKeyYUTOBKIFWVJCCA-UHFFFAOYSA-N
XLogP1.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.13
LogP ≤ 51.32
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-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of 2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol (CID 122452337) is 2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for 2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for 2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is C#CC(O)(C1CC1)C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is YUTOBKIFWVJCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O/c1-2-6(11,5-3-4-5)7(8,9)10/h1,5,11H,3-4H2.
What are the key properties of 2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol?
2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 164.13 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 122452337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).