4,4-difluorooct-1-yn-3-ol

C8H12F2O — CID 56961956

IUPAC4,4-difluorooct-1-yn-3-ol
SMILESC#CC(O)C(F)(F)CCCC
InChIInChI=1S/C8H12F2O/c1-3-5-6-8(9,10)7(11)4-2/h2,7,11H,3,5-6H2,1H3
InChIKeyPEOXMEOKEJWHSR-UHFFFAOYSA-N
MW162.18 g/mol
LogP1.81
Rot. Bonds4

About 4,4-difluorooct-1-yn-3-ol

4,4-difluorooct-1-yn-3-ol (PubChem CID 56961956) has the molecular formula C8H12F2O and a molecular weight of 162.18 g/mol. Its IUPAC name is 4,4-difluorooct-1-yn-3-ol.

Molecular Properties

Compound Name4,4-difluorooct-1-yn-3-ol
PubChem CID56961956
Molecular FormulaC8H12F2O
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name4,4-difluorooct-1-yn-3-ol
SMILESC#CC(O)C(F)(F)CCCC
InChIInChI=1S/C8H12F2O/c1-3-5-6-8(9,10)7(11)4-2/h2,7,11H,3,5-6H2,1H3
InChIKeyPEOXMEOKEJWHSR-UHFFFAOYSA-N
XLogP1.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 51.81
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-difluorooct-1-yn-3-ol?
The IUPAC name of 4,4-difluorooct-1-yn-3-ol (CID 56961956) is 4,4-difluorooct-1-yn-3-ol.
What is the SMILES notation for 4,4-difluorooct-1-yn-3-ol?
The canonical SMILES for 4,4-difluorooct-1-yn-3-ol is C#CC(O)C(F)(F)CCCC.
What is the InChIKey of 4,4-difluorooct-1-yn-3-ol?
The InChIKey is PEOXMEOKEJWHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O/c1-3-5-6-8(9,10)7(11)4-2/h2,7,11H,3,5-6H2,1H3.
What are the key properties of 4,4-difluorooct-1-yn-3-ol?
4,4-difluorooct-1-yn-3-ol has a molecular weight of 162.18 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorooct-1-yn-3-ol is sourced from PubChem (CID 56961956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).