ethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne

C13H23F3 — CID 169126122

IUPACethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne
SMILESCC.CC(C)CCCC#CC(C)C(F)(F)F
InChIInChI=1S/C11H17F3.C2H6/c1-9(2)7-5-4-6-8-10(3)11(12,13)14;1-2/h9-10H,4-5,7H2,1-3H3;1-2H3
InChIKeyQWEGXQZPEUHSDI-UHFFFAOYSA-N
MW236.32 g/mol
LogP5.04
Rot. Bonds3

About ethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne

ethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne (PubChem CID 169126122) has the molecular formula C13H23F3 and a molecular weight of 236.32 g/mol. Its IUPAC name is ethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne.

Molecular Properties

Compound Nameethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne
PubChem CID169126122
Molecular FormulaC13H23F3
Molecular Weight236.32 g/mol
Exact Mass236.18
IUPAC Nameethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne
SMILESCC.CC(C)CCCC#CC(C)C(F)(F)F
InChIInChI=1S/C11H17F3.C2H6/c1-9(2)7-5-4-6-8-10(3)11(12,13)14;1-2/h9-10H,4-5,7H2,1-3H3;1-2H3
InChIKeyQWEGXQZPEUHSDI-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.32
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne 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 ethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne?
The IUPAC name of ethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne (CID 169126122) is ethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne.
What is the SMILES notation for ethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne?
The canonical SMILES for ethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne is CC.CC(C)CCCC#CC(C)C(F)(F)F.
What is the InChIKey of ethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne?
The InChIKey is QWEGXQZPEUHSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3.C2H6/c1-9(2)7-5-4-6-8-10(3)11(12,13)14;1-2/h9-10H,4-5,7H2,1-3H3;1-2H3.
What are the key properties of ethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne?
ethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne has a molecular weight of 236.32 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,1-trifluoro-2,8-dimethylnon-3-yne is sourced from PubChem (CID 169126122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).