1,1,1-trifluorobut-2-ene

C4H5F3 — CID 2778679

IUPAC1,1,1-trifluorobut-2-ene
SMILESCC=CC(F)(F)F
InChIInChI=1S/C4H5F3/c1-2-3-4(5,6)7/h2-3H,1H3
InChIKeyICTYZHTZZOUENE-UHFFFAOYSA-N
MW110.08 g/mol
LogP2.12
Rot. Bonds

About 1,1,1-trifluorobut-2-ene

1,1,1-trifluorobut-2-ene (PubChem CID 2778679) has the molecular formula C4H5F3 and a molecular weight of 110.08 g/mol. Its IUPAC name is 1,1,1-trifluorobut-2-ene.

Molecular Properties

Compound Name1,1,1-trifluorobut-2-ene
PubChem CID2778679
Molecular FormulaC4H5F3
Molecular Weight110.08 g/mol
Exact Mass110.03
IUPAC Name1,1,1-trifluorobut-2-ene
SMILESCC=CC(F)(F)F
InChIInChI=1S/C4H5F3/c1-2-3-4(5,6)7/h2-3H,1H3
InChIKeyICTYZHTZZOUENE-UHFFFAOYSA-N
XLogP2.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.08
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorobut-2-ene?
The IUPAC name of 1,1,1-trifluorobut-2-ene (CID 2778679) is 1,1,1-trifluorobut-2-ene.
What is the SMILES notation for 1,1,1-trifluorobut-2-ene?
The canonical SMILES for 1,1,1-trifluorobut-2-ene is CC=CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluorobut-2-ene?
The InChIKey is ICTYZHTZZOUENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3/c1-2-3-4(5,6)7/h2-3H,1H3.
What are the key properties of 1,1,1-trifluorobut-2-ene?
1,1,1-trifluorobut-2-ene has a molecular weight of 110.08 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorobut-2-ene is sourced from PubChem (CID 2778679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).