2-(trifluoromethyl)buta-1,3-diene

C5H5F3 — CID 19086401

IUPAC2-(trifluoromethyl)buta-1,3-diene
SMILESC=CC(=C)C(F)(F)F
InChIInChI=1S/C5H5F3/c1-3-4(2)5(6,7)8/h3H,1-2H2
InChIKeySWERAHKQPFRJBK-UHFFFAOYSA-N
MW122.09 g/mol
LogP2.29
Rot. Bonds1

About 2-(trifluoromethyl)buta-1,3-diene

2-(trifluoromethyl)buta-1,3-diene (PubChem CID 19086401) has the molecular formula C5H5F3 and a molecular weight of 122.09 g/mol. Its IUPAC name is 2-(trifluoromethyl)buta-1,3-diene.

Molecular Properties

Compound Name2-(trifluoromethyl)buta-1,3-diene
PubChem CID19086401
Molecular FormulaC5H5F3
Molecular Weight122.09 g/mol
Exact Mass122.03
IUPAC Name2-(trifluoromethyl)buta-1,3-diene
SMILESC=CC(=C)C(F)(F)F
InChIInChI=1S/C5H5F3/c1-3-4(2)5(6,7)8/h3H,1-2H2
InChIKeySWERAHKQPFRJBK-UHFFFAOYSA-N
XLogP2.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.09
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)buta-1,3-diene?
The IUPAC name of 2-(trifluoromethyl)buta-1,3-diene (CID 19086401) is 2-(trifluoromethyl)buta-1,3-diene.
What is the SMILES notation for 2-(trifluoromethyl)buta-1,3-diene?
The canonical SMILES for 2-(trifluoromethyl)buta-1,3-diene is C=CC(=C)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)buta-1,3-diene?
The InChIKey is SWERAHKQPFRJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3/c1-3-4(2)5(6,7)8/h3H,1-2H2.
What are the key properties of 2-(trifluoromethyl)buta-1,3-diene?
2-(trifluoromethyl)buta-1,3-diene has a molecular weight of 122.09 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)buta-1,3-diene is sourced from PubChem (CID 19086401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).