1,1,1-trifluoronon-3-yne-2,8-diol

C9H13F3O2 — CID 170193570

IUPAC1,1,1-trifluoronon-3-yne-2,8-diol
SMILESCC(O)CCCC#CC(O)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-7(13)5-3-2-4-6-8(14)9(10,11)12/h7-8,13-14H,2-3,5H2,1H3
InChIKeyNSNPVVCUEQHHQW-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.46
Rot. Bonds3

About 1,1,1-trifluoronon-3-yne-2,8-diol

1,1,1-trifluoronon-3-yne-2,8-diol (PubChem CID 170193570) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1,1,1-trifluoronon-3-yne-2,8-diol.

Molecular Properties

Compound Name1,1,1-trifluoronon-3-yne-2,8-diol
PubChem CID170193570
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name1,1,1-trifluoronon-3-yne-2,8-diol
SMILESCC(O)CCCC#CC(O)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-7(13)5-3-2-4-6-8(14)9(10,11)12/h7-8,13-14H,2-3,5H2,1H3
InChIKeyNSNPVVCUEQHHQW-UHFFFAOYSA-N
XLogP1.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoronon-3-yne-2,8-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoronon-3-yne-2,8-diol?
The IUPAC name of 1,1,1-trifluoronon-3-yne-2,8-diol (CID 170193570) is 1,1,1-trifluoronon-3-yne-2,8-diol.
What is the SMILES notation for 1,1,1-trifluoronon-3-yne-2,8-diol?
The canonical SMILES for 1,1,1-trifluoronon-3-yne-2,8-diol is CC(O)CCCC#CC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoronon-3-yne-2,8-diol?
The InChIKey is NSNPVVCUEQHHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-7(13)5-3-2-4-6-8(14)9(10,11)12/h7-8,13-14H,2-3,5H2,1H3.
What are the key properties of 1,1,1-trifluoronon-3-yne-2,8-diol?
1,1,1-trifluoronon-3-yne-2,8-diol has a molecular weight of 210.19 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoronon-3-yne-2,8-diol is sourced from PubChem (CID 170193570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).