4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol

C11H9F3O — CID 60801606

IUPAC4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O/c12-11(13,14)10-6-4-9(5-7-10)3-1-2-8-15/h4-7,15H,2,8H2
InChIKeyPZFMHTDMSNDETK-UHFFFAOYSA-N
MW214.19 g/mol
LogP2.44
Rot. Bonds1

About 4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol

4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol (PubChem CID 60801606) has the molecular formula C11H9F3O and a molecular weight of 214.19 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol
PubChem CID60801606
Molecular FormulaC11H9F3O
Molecular Weight214.19 g/mol
Exact Mass214.06
IUPAC Name4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O/c12-11(13,14)10-6-4-9(5-7-10)3-1-2-8-15/h4-7,15H,2,8H2
InChIKeyPZFMHTDMSNDETK-UHFFFAOYSA-N
XLogP2.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.44
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 4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol (CID 60801606) is 4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol is OCCC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol?
The InChIKey is PZFMHTDMSNDETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O/c12-11(13,14)10-6-4-9(5-7-10)3-1-2-8-15/h4-7,15H,2,8H2.
What are the key properties of 4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol?
4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol has a molecular weight of 214.19 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 60801606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).