4,4,8-trifluorooct-1-en-7-yn-3-ol

C8H9F3O — CID 167039471

IUPAC4,4,8-trifluorooct-1-en-7-yn-3-ol
SMILESC=CC(O)C(F)(F)CCC#CF
InChIInChI=1S/C8H9F3O/c1-2-7(12)8(10,11)5-3-4-6-9/h2,7,12H,1,3,5H2
InChIKeyPILUZADXUCGFTM-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.88
Rot. Bonds4

About 4,4,8-trifluorooct-1-en-7-yn-3-ol

4,4,8-trifluorooct-1-en-7-yn-3-ol (PubChem CID 167039471) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 4,4,8-trifluorooct-1-en-7-yn-3-ol.

Molecular Properties

Compound Name4,4,8-trifluorooct-1-en-7-yn-3-ol
PubChem CID167039471
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name4,4,8-trifluorooct-1-en-7-yn-3-ol
SMILESC=CC(O)C(F)(F)CCC#CF
InChIInChI=1S/C8H9F3O/c1-2-7(12)8(10,11)5-3-4-6-9/h2,7,12H,1,3,5H2
InChIKeyPILUZADXUCGFTM-UHFFFAOYSA-N
XLogP1.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,8-trifluorooct-1-en-7-yn-3-ol?
The IUPAC name of 4,4,8-trifluorooct-1-en-7-yn-3-ol (CID 167039471) is 4,4,8-trifluorooct-1-en-7-yn-3-ol.
What is the SMILES notation for 4,4,8-trifluorooct-1-en-7-yn-3-ol?
The canonical SMILES for 4,4,8-trifluorooct-1-en-7-yn-3-ol is C=CC(O)C(F)(F)CCC#CF.
What is the InChIKey of 4,4,8-trifluorooct-1-en-7-yn-3-ol?
The InChIKey is PILUZADXUCGFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-2-7(12)8(10,11)5-3-4-6-9/h2,7,12H,1,3,5H2.
What are the key properties of 4,4,8-trifluorooct-1-en-7-yn-3-ol?
4,4,8-trifluorooct-1-en-7-yn-3-ol has a molecular weight of 178.15 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,8-trifluorooct-1-en-7-yn-3-ol is sourced from PubChem (CID 167039471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).