6,6,6-trifluorohex-1-yne

C6H7F3 — CID 91251112

IUPAC6,6,6-trifluorohex-1-yne
SMILESC#CCCCC(F)(F)F
InChIInChI=1S/C6H7F3/c1-2-3-4-5-6(7,8)9/h1H,3-5H2
InChIKeyZLLRQJBWPWMPSE-UHFFFAOYSA-N
MW136.12 g/mol
LogP2.35
Rot. Bonds2

About 6,6,6-trifluorohex-1-yne

6,6,6-trifluorohex-1-yne (PubChem CID 91251112) has the molecular formula C6H7F3 and a molecular weight of 136.12 g/mol. Its IUPAC name is 6,6,6-trifluorohex-1-yne.

Molecular Properties

Compound Name6,6,6-trifluorohex-1-yne
PubChem CID91251112
Molecular FormulaC6H7F3
Molecular Weight136.12 g/mol
Exact Mass136.05
IUPAC Name6,6,6-trifluorohex-1-yne
SMILESC#CCCCC(F)(F)F
InChIInChI=1S/C6H7F3/c1-2-3-4-5-6(7,8)9/h1H,3-5H2
InChIKeyZLLRQJBWPWMPSE-UHFFFAOYSA-N
XLogP2.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.12
LogP ≤ 52.35
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 6,6,6-trifluorohex-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 6,6,6-trifluorohex-1-yne?
The IUPAC name of 6,6,6-trifluorohex-1-yne (CID 91251112) is 6,6,6-trifluorohex-1-yne.
What is the SMILES notation for 6,6,6-trifluorohex-1-yne?
The canonical SMILES for 6,6,6-trifluorohex-1-yne is C#CCCCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluorohex-1-yne?
The InChIKey is ZLLRQJBWPWMPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3/c1-2-3-4-5-6(7,8)9/h1H,3-5H2.
What are the key properties of 6,6,6-trifluorohex-1-yne?
6,6,6-trifluorohex-1-yne has a molecular weight of 136.12 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluorohex-1-yne is sourced from PubChem (CID 91251112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).