7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol

C8H7F3O — CID 13418312

IUPAC7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol
SMILESCC(C)(O)C#CC#CC(F)(F)F
InChIInChI=1S/C8H7F3O/c1-7(2,12)5-3-4-6-8(9,10)11/h12H,1-2H3
InChIKeyXEMWZLZYRJVFHA-UHFFFAOYSA-N
MW176.14 g/mol
LogP1.33
Rot. Bonds

About 7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol

7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol (PubChem CID 13418312) has the molecular formula C8H7F3O and a molecular weight of 176.14 g/mol. Its IUPAC name is 7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol.

Molecular Properties

Compound Name7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol
PubChem CID13418312
Molecular FormulaC8H7F3O
Molecular Weight176.14 g/mol
Exact Mass176.04
IUPAC Name7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol
SMILESCC(C)(O)C#CC#CC(F)(F)F
InChIInChI=1S/C8H7F3O/c1-7(2,12)5-3-4-6-8(9,10)11/h12H,1-2H3
InChIKeyXEMWZLZYRJVFHA-UHFFFAOYSA-N
XLogP1.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 51.33
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 7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol?
The IUPAC name of 7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol (CID 13418312) is 7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol.
What is the SMILES notation for 7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol?
The canonical SMILES for 7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol is CC(C)(O)C#CC#CC(F)(F)F.
What is the InChIKey of 7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol?
The InChIKey is XEMWZLZYRJVFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O/c1-7(2,12)5-3-4-6-8(9,10)11/h12H,1-2H3.
What are the key properties of 7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol?
7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol has a molecular weight of 176.14 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-2-methylhepta-3,5-diyn-2-ol is sourced from PubChem (CID 13418312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).