1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol

C11H9F3O2 — CID 11172256

IUPAC1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol
SMILESC#CC(O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3O2/c1-2-9(15)7-16-10-5-3-4-8(6-10)11(12,13)14/h1,3-6,9,15H,7H2
InChIKeyOPWHACCQYXGLRX-UHFFFAOYSA-N
MW230.18 g/mol
LogP2.08
Rot. Bonds3

About 1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol

1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol (PubChem CID 11172256) has the molecular formula C11H9F3O2 and a molecular weight of 230.18 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol
PubChem CID11172256
Molecular FormulaC11H9F3O2
Molecular Weight230.18 g/mol
Exact Mass230.06
IUPAC Name1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol
SMILESC#CC(O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3O2/c1-2-9(15)7-16-10-5-3-4-8(6-10)11(12,13)14/h1,3-6,9,15H,7H2
InChIKeyOPWHACCQYXGLRX-UHFFFAOYSA-N
XLogP2.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol?
The IUPAC name of 1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol (CID 11172256) is 1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol?
The canonical SMILES for 1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol is C#CC(O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol?
The InChIKey is OPWHACCQYXGLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-2-9(15)7-16-10-5-3-4-8(6-10)11(12,13)14/h1,3-6,9,15H,7H2.
What are the key properties of 1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol?
1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol has a molecular weight of 230.18 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol is sourced from PubChem (CID 11172256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).