3,3-difluorohex-1-yne

C6H8F2 — CID 146586655

IUPAC3,3-difluorohex-1-yne
SMILESC#CC(F)(F)CCC
InChIInChI=1S/C6H8F2/c1-3-5-6(7,8)4-2/h2H,3,5H2,1H3
InChIKeyDXJYIITUDWQLDQ-UHFFFAOYSA-N
MW118.13 g/mol
LogP2.06
Rot. Bonds2

About 3,3-difluorohex-1-yne

3,3-difluorohex-1-yne (PubChem CID 146586655) has the molecular formula C6H8F2 and a molecular weight of 118.13 g/mol. Its IUPAC name is 3,3-difluorohex-1-yne.

Molecular Properties

Compound Name3,3-difluorohex-1-yne
PubChem CID146586655
Molecular FormulaC6H8F2
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Name3,3-difluorohex-1-yne
SMILESC#CC(F)(F)CCC
InChIInChI=1S/C6H8F2/c1-3-5-6(7,8)4-2/h2H,3,5H2,1H3
InChIKeyDXJYIITUDWQLDQ-UHFFFAOYSA-N
XLogP2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorohex-1-yne?
The IUPAC name of 3,3-difluorohex-1-yne (CID 146586655) is 3,3-difluorohex-1-yne.
What is the SMILES notation for 3,3-difluorohex-1-yne?
The canonical SMILES for 3,3-difluorohex-1-yne is C#CC(F)(F)CCC.
What is the InChIKey of 3,3-difluorohex-1-yne?
The InChIKey is DXJYIITUDWQLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2/c1-3-5-6(7,8)4-2/h2H,3,5H2,1H3.
What are the key properties of 3,3-difluorohex-1-yne?
3,3-difluorohex-1-yne has a molecular weight of 118.13 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorohex-1-yne is sourced from PubChem (CID 146586655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).