4,4-difluorobut-1-yne

C4H4F2 — CID 15710921

IUPAC4,4-difluorobut-1-yne
SMILESC#CCC(F)F
InChIInChI=1S/C4H4F2/c1-2-3-4(5)6/h1,4H,3H2
InChIKeyNUOFQQNKHOZBEC-UHFFFAOYSA-N
MW90.07 g/mol
LogP1.27
Rot. Bonds1

About 4,4-difluorobut-1-yne

4,4-difluorobut-1-yne (PubChem CID 15710921) has the molecular formula C4H4F2 and a molecular weight of 90.07 g/mol. Its IUPAC name is 4,4-difluorobut-1-yne.

Molecular Properties

Compound Name4,4-difluorobut-1-yne
PubChem CID15710921
Molecular FormulaC4H4F2
Molecular Weight90.07 g/mol
Exact Mass90.03
IUPAC Name4,4-difluorobut-1-yne
SMILESC#CCC(F)F
InChIInChI=1S/C4H4F2/c1-2-3-4(5)6/h1,4H,3H2
InChIKeyNUOFQQNKHOZBEC-UHFFFAOYSA-N
XLogP1.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.07
LogP ≤ 51.27
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 4,4-difluorobut-1-yne?
The IUPAC name of 4,4-difluorobut-1-yne (CID 15710921) is 4,4-difluorobut-1-yne.
What is the SMILES notation for 4,4-difluorobut-1-yne?
The canonical SMILES for 4,4-difluorobut-1-yne is C#CCC(F)F.
What is the InChIKey of 4,4-difluorobut-1-yne?
The InChIKey is NUOFQQNKHOZBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2/c1-2-3-4(5)6/h1,4H,3H2.
What are the key properties of 4,4-difluorobut-1-yne?
4,4-difluorobut-1-yne has a molecular weight of 90.07 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobut-1-yne is sourced from PubChem (CID 15710921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).