1,1,1-trifluorooct-7-en-2-yn-4-ol

C8H9F3O — CID 130127963

IUPAC1,1,1-trifluorooct-7-en-2-yn-4-ol
SMILESC=CCCC(O)C#CC(F)(F)F
InChIInChI=1S/C8H9F3O/c1-2-3-4-7(12)5-6-8(9,10)11/h2,7,12H,1,3-4H2
InChIKeyKVXIJYGRWHRLLQ-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.88
Rot. Bonds3

About 1,1,1-trifluorooct-7-en-2-yn-4-ol

1,1,1-trifluorooct-7-en-2-yn-4-ol (PubChem CID 130127963) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 1,1,1-trifluorooct-7-en-2-yn-4-ol.

Molecular Properties

Compound Name1,1,1-trifluorooct-7-en-2-yn-4-ol
PubChem CID130127963
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name1,1,1-trifluorooct-7-en-2-yn-4-ol
SMILESC=CCCC(O)C#CC(F)(F)F
InChIInChI=1S/C8H9F3O/c1-2-3-4-7(12)5-6-8(9,10)11/h2,7,12H,1,3-4H2
InChIKeyKVXIJYGRWHRLLQ-UHFFFAOYSA-N
XLogP1.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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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Related Compounds

1,1,1-Trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol
CID 135023914
1,1,1-Trifluoro-5-hexene-2-ol
CID 10920719
1,1,1-Trifluoro-6-hepten-2-ol
CID 54107602
(E)-4,4-difluorooct-6-en-1-yn-3-ol
CID 56961957
1,2,2-Trifluorooct-7-en-4-ol
CID 59892545
4,4-Difluorooct-6-en-1-yn-3-ol
CID 76449968
(Z)-2,2-difluoroundec-8-en-3-yn-5-ol
CID 90132556
Molecular fluorine;1,2,2-trifluorooct-7-en-4-ol
CID 91444562
6,6,6-Trifluorohex-1-en-3-ol
CID 115814689
(4S)-3,3-difluoroocta-1,7-dien-4-ol
CID 134300053
4,4,8-Trifluorooct-1-en-7-yn-3-ol
CID 167039471
(5R)-non-1-en-6-yn-5-ol
CID 11309547

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooct-7-en-2-yn-4-ol?
The IUPAC name of 1,1,1-trifluorooct-7-en-2-yn-4-ol (CID 130127963) is 1,1,1-trifluorooct-7-en-2-yn-4-ol.
What is the SMILES notation for 1,1,1-trifluorooct-7-en-2-yn-4-ol?
The canonical SMILES for 1,1,1-trifluorooct-7-en-2-yn-4-ol is C=CCCC(O)C#CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluorooct-7-en-2-yn-4-ol?
The InChIKey is KVXIJYGRWHRLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-2-3-4-7(12)5-6-8(9,10)11/h2,7,12H,1,3-4H2.
What are the key properties of 1,1,1-trifluorooct-7-en-2-yn-4-ol?
1,1,1-trifluorooct-7-en-2-yn-4-ol has a molecular weight of 178.15 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooct-7-en-2-yn-4-ol is sourced from PubChem (CID 130127963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).