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

C8H9F3O — CID 122452198

IUPAC2-cyclopropyl-1,1,1-trifluoropent-3-yn-2-ol
SMILESCC#CC(O)(C1CC1)C(F)(F)F
InChIInChI=1S/C8H9F3O/c1-2-5-7(12,6-3-4-6)8(9,10)11/h6,12H,3-4H2,1H3
InChIKeyGMRGGDWIGFPRSJ-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.71
Rot. Bonds1

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

2-cyclopropyl-1,1,1-trifluoropent-3-yn-2-ol (PubChem CID 122452198) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 2-cyclopropyl-1,1,1-trifluoropent-3-yn-2-ol.

Molecular Properties

Compound Name2-cyclopropyl-1,1,1-trifluoropent-3-yn-2-ol
PubChem CID122452198
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name2-cyclopropyl-1,1,1-trifluoropent-3-yn-2-ol
SMILESCC#CC(O)(C1CC1)C(F)(F)F
InChIInChI=1S/C8H9F3O/c1-2-5-7(12,6-3-4-6)8(9,10)11/h6,12H,3-4H2,1H3
InChIKeyGMRGGDWIGFPRSJ-UHFFFAOYSA-N
XLogP1.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.71
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-trifluoropent-3-yn-2-ol?
The IUPAC name of 2-cyclopropyl-1,1,1-trifluoropent-3-yn-2-ol (CID 122452198) is 2-cyclopropyl-1,1,1-trifluoropent-3-yn-2-ol.
What is the SMILES notation for 2-cyclopropyl-1,1,1-trifluoropent-3-yn-2-ol?
The canonical SMILES for 2-cyclopropyl-1,1,1-trifluoropent-3-yn-2-ol is CC#CC(O)(C1CC1)C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-1,1,1-trifluoropent-3-yn-2-ol?
The InChIKey is GMRGGDWIGFPRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-2-5-7(12,6-3-4-6)8(9,10)11/h6,12H,3-4H2,1H3.
What are the key properties of 2-cyclopropyl-1,1,1-trifluoropent-3-yn-2-ol?
2-cyclopropyl-1,1,1-trifluoropent-3-yn-2-ol has a molecular weight of 178.15 g/mol, XLogP of 1.71, 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-trifluoropent-3-yn-2-ol is sourced from PubChem (CID 122452198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).