5-fluoro-3,3,4-trimethylhex-1-yne

C9H15F — CID 91571517

IUPAC5-fluoro-3,3,4-trimethylhex-1-yne
SMILESC#CC(C)(C)C(C)C(C)F
InChIInChI=1S/C9H15F/c1-6-9(4,5)7(2)8(3)10/h1,7-8H,2-5H3
InChIKeySVAWWLJFTBPANB-UHFFFAOYSA-N
MW142.22 g/mol
LogP2.64
Rot. Bonds2

About 5-fluoro-3,3,4-trimethylhex-1-yne

5-fluoro-3,3,4-trimethylhex-1-yne (PubChem CID 91571517) has the molecular formula C9H15F and a molecular weight of 142.22 g/mol. Its IUPAC name is 5-fluoro-3,3,4-trimethylhex-1-yne.

Molecular Properties

Compound Name5-fluoro-3,3,4-trimethylhex-1-yne
PubChem CID91571517
Molecular FormulaC9H15F
Molecular Weight142.22 g/mol
Exact Mass142.12
IUPAC Name5-fluoro-3,3,4-trimethylhex-1-yne
SMILESC#CC(C)(C)C(C)C(C)F
InChIInChI=1S/C9H15F/c1-6-9(4,5)7(2)8(3)10/h1,7-8H,2-5H3
InChIKeySVAWWLJFTBPANB-UHFFFAOYSA-N
XLogP2.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-fluoro-3,3,4-trimethylhex-1-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 5-fluoro-3,3,4-trimethylhex-1-yne?
The IUPAC name of 5-fluoro-3,3,4-trimethylhex-1-yne (CID 91571517) is 5-fluoro-3,3,4-trimethylhex-1-yne.
What is the SMILES notation for 5-fluoro-3,3,4-trimethylhex-1-yne?
The canonical SMILES for 5-fluoro-3,3,4-trimethylhex-1-yne is C#CC(C)(C)C(C)C(C)F.
What is the InChIKey of 5-fluoro-3,3,4-trimethylhex-1-yne?
The InChIKey is SVAWWLJFTBPANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F/c1-6-9(4,5)7(2)8(3)10/h1,7-8H,2-5H3.
What are the key properties of 5-fluoro-3,3,4-trimethylhex-1-yne?
5-fluoro-3,3,4-trimethylhex-1-yne has a molecular weight of 142.22 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,3,4-trimethylhex-1-yne is sourced from PubChem (CID 91571517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).