4,4,4-trifluorobut-1-yne

C4H3F3 — CID 19757496

IUPAC4,4,4-trifluorobut-1-yne
SMILESC#CCC(F)(F)F
InChIInChI=1S/C4H3F3/c1-2-3-4(5,6)7/h1H,3H2
InChIKeyULMAEEOQIXDBIZ-UHFFFAOYSA-N
MW108.06 g/mol
LogP1.57
Rot. Bonds

About 4,4,4-trifluorobut-1-yne

4,4,4-trifluorobut-1-yne (PubChem CID 19757496) has the molecular formula C4H3F3 and a molecular weight of 108.06 g/mol. Its IUPAC name is 4,4,4-trifluorobut-1-yne.

Molecular Properties

Compound Name4,4,4-trifluorobut-1-yne
PubChem CID19757496
Molecular FormulaC4H3F3
Molecular Weight108.06 g/mol
Exact Mass108.02
IUPAC Name4,4,4-trifluorobut-1-yne
SMILESC#CCC(F)(F)F
InChIInChI=1S/C4H3F3/c1-2-3-4(5,6)7/h1H,3H2
InChIKeyULMAEEOQIXDBIZ-UHFFFAOYSA-N
XLogP1.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.06
LogP ≤ 51.57
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 4,4,4-trifluorobut-1-yne?
The IUPAC name of 4,4,4-trifluorobut-1-yne (CID 19757496) is 4,4,4-trifluorobut-1-yne.
What is the SMILES notation for 4,4,4-trifluorobut-1-yne?
The canonical SMILES for 4,4,4-trifluorobut-1-yne is C#CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobut-1-yne?
The InChIKey is ULMAEEOQIXDBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3/c1-2-3-4(5,6)7/h1H,3H2.
What are the key properties of 4,4,4-trifluorobut-1-yne?
4,4,4-trifluorobut-1-yne has a molecular weight of 108.06 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-1-yne is sourced from PubChem (CID 19757496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).