1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride

C8H13F4N — CID 157358112

IUPAC1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride
SMILESC=CC(F)(F)C(F)N1CCCC1.F
InChIInChI=1S/C8H12F3N.FH/c1-2-8(10,11)7(9)12-5-3-4-6-12;/h2,7H,1,3-6H2;1H
InChIKeyBIIBZLIQHPTXCB-UHFFFAOYSA-N
MW199.19 g/mol
LogP2.35
Rot. Bonds3

About 1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride

1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride (PubChem CID 157358112) has the molecular formula C8H13F4N and a molecular weight of 199.19 g/mol. Its IUPAC name is 1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride.

Molecular Properties

Compound Name1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride
PubChem CID157358112
Molecular FormulaC8H13F4N
Molecular Weight199.19 g/mol
Exact Mass199.10
IUPAC Name1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride
SMILESC=CC(F)(F)C(F)N1CCCC1.F
InChIInChI=1S/C8H12F3N.FH/c1-2-8(10,11)7(9)12-5-3-4-6-12;/h2,7H,1,3-6H2;1H
InChIKeyBIIBZLIQHPTXCB-UHFFFAOYSA-N
XLogP2.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride 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 1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride?
The IUPAC name of 1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride (CID 157358112) is 1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride.
What is the SMILES notation for 1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride?
The canonical SMILES for 1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride is C=CC(F)(F)C(F)N1CCCC1.F.
What is the InChIKey of 1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride?
The InChIKey is BIIBZLIQHPTXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N.FH/c1-2-8(10,11)7(9)12-5-3-4-6-12;/h2,7H,1,3-6H2;1H.
What are the key properties of 1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride?
1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride has a molecular weight of 199.19 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2-trifluorobut-3-enyl)pyrrolidine;hydrofluoride is sourced from PubChem (CID 157358112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).