(4S)-1,1,1-trifluoronon-2-yn-4-ol

C9H13F3O — CID 10535800

IUPAC(4S)-1,1,1-trifluoronon-2-yn-4-ol
SMILESCCCCC[C@H](O)C#CC(F)(F)F
InChIInChI=1S/C9H13F3O/c1-2-3-4-5-8(13)6-7-9(10,11)12/h8,13H,2-5H2,1H3/t8-/m0/s1
InChIKeyJECJZQSTARBJEH-QMMMGPOBSA-N
MW194.20 g/mol
LogP2.49
Rot. Bonds4

About (4S)-1,1,1-trifluoronon-2-yn-4-ol

(4S)-1,1,1-trifluoronon-2-yn-4-ol (PubChem CID 10535800) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is (4S)-1,1,1-trifluoronon-2-yn-4-ol.

Molecular Properties

Compound Name(4S)-1,1,1-trifluoronon-2-yn-4-ol
PubChem CID10535800
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name(4S)-1,1,1-trifluoronon-2-yn-4-ol
SMILESCCCCC[C@H](O)C#CC(F)(F)F
InChIInChI=1S/C9H13F3O/c1-2-3-4-5-8(13)6-7-9(10,11)12/h8,13H,2-5H2,1H3/t8-/m0/s1
InChIKeyJECJZQSTARBJEH-QMMMGPOBSA-N
XLogP2.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol
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octadecane-8,11-diol
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(4S)-1,1-difluorononan-4-ol
CID 102090608
11-amino-11-ethyltrideca-7,9-diyn-6-ol
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1-bromonon-2-yn-4-ol
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Frequently Asked Questions

What is the IUPAC name of (4S)-1,1,1-trifluoronon-2-yn-4-ol?
The IUPAC name of (4S)-1,1,1-trifluoronon-2-yn-4-ol (CID 10535800) is (4S)-1,1,1-trifluoronon-2-yn-4-ol.
What is the SMILES notation for (4S)-1,1,1-trifluoronon-2-yn-4-ol?
The canonical SMILES for (4S)-1,1,1-trifluoronon-2-yn-4-ol is CCCCC[C@H](O)C#CC(F)(F)F.
What is the InChIKey of (4S)-1,1,1-trifluoronon-2-yn-4-ol?
The InChIKey is JECJZQSTARBJEH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13F3O/c1-2-3-4-5-8(13)6-7-9(10,11)12/h8,13H,2-5H2,1H3/t8-/m0/s1.
What are the key properties of (4S)-1,1,1-trifluoronon-2-yn-4-ol?
(4S)-1,1,1-trifluoronon-2-yn-4-ol has a molecular weight of 194.20 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,1,1-trifluoronon-2-yn-4-ol is sourced from PubChem (CID 10535800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).