4,4,4-trifluorobut-2-en-1-amine

C4H6F3N — CID 57003428

IUPAC4,4,4-trifluorobut-2-en-1-amine
SMILESNCC=CC(F)(F)F
InChIInChI=1S/C4H6F3N/c5-4(6,7)2-1-3-8/h1-2H,3,8H2
InChIKeyWFAUQMZULNZMGK-UHFFFAOYSA-N
MW125.09 g/mol
LogP1.06
Rot. Bonds1

About 4,4,4-trifluorobut-2-en-1-amine

4,4,4-trifluorobut-2-en-1-amine (PubChem CID 57003428) has the molecular formula C4H6F3N and a molecular weight of 125.09 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-en-1-amine.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-en-1-amine
PubChem CID57003428
Molecular FormulaC4H6F3N
Molecular Weight125.09 g/mol
Exact Mass125.05
IUPAC Name4,4,4-trifluorobut-2-en-1-amine
SMILESNCC=CC(F)(F)F
InChIInChI=1S/C4H6F3N/c5-4(6,7)2-1-3-8/h1-2H,3,8H2
InChIKeyWFAUQMZULNZMGK-UHFFFAOYSA-N
XLogP1.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.09
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluorobut-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-2-en-1-amine?
The IUPAC name of 4,4,4-trifluorobut-2-en-1-amine (CID 57003428) is 4,4,4-trifluorobut-2-en-1-amine.
What is the SMILES notation for 4,4,4-trifluorobut-2-en-1-amine?
The canonical SMILES for 4,4,4-trifluorobut-2-en-1-amine is NCC=CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobut-2-en-1-amine?
The InChIKey is WFAUQMZULNZMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3N/c5-4(6,7)2-1-3-8/h1-2H,3,8H2.
What are the key properties of 4,4,4-trifluorobut-2-en-1-amine?
4,4,4-trifluorobut-2-en-1-amine has a molecular weight of 125.09 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-en-1-amine is sourced from PubChem (CID 57003428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).