4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate

C20H26ClF2NO — CID 110168444

IUPAC4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate
SMILESCC(C)(C)[NH2+]CCC=C(c1ccc(F)cc1)c1ccc(F)cc1.O.[Cl-]
InChIInChI=1S/C20H23F2N.ClH.H2O/c1-20(2,3)23-14-4-5-19(15-6-10-17(21)11-7-15)16-8-12-18(22)13-9-16;;/h5-13,23H,4,14H2,1-3H3;1H;1H2
InChIKeyKLBBTAKCQIIOAA-UHFFFAOYSA-N
MW369.88 g/mol
LogP0.33
Rot. Bonds5

About 4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate

4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate (PubChem CID 110168444) has the molecular formula C20H26ClF2NO and a molecular weight of 369.88 g/mol. Its IUPAC name is 4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate.

Molecular Properties

Compound Name4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate
PubChem CID110168444
Molecular FormulaC20H26ClF2NO
Molecular Weight369.88 g/mol
Exact Mass369.17
IUPAC Name4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate
SMILESCC(C)(C)[NH2+]CCC=C(c1ccc(F)cc1)c1ccc(F)cc1.O.[Cl-]
InChIInChI=1S/C20H23F2N.ClH.H2O/c1-20(2,3)23-14-4-5-19(15-6-10-17(21)11-7-15)16-8-12-18(22)13-9-16;;/h5-13,23H,4,14H2,1-3H3;1H;1H2
InChIKeyKLBBTAKCQIIOAA-UHFFFAOYSA-N
XLogP0.33
TPSA48.11 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate 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-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate?
The IUPAC name of 4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate (CID 110168444) is 4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate.
What is the SMILES notation for 4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate?
The canonical SMILES for 4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate is CC(C)(C)[NH2+]CCC=C(c1ccc(F)cc1)c1ccc(F)cc1.O.[Cl-].
What is the InChIKey of 4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate?
The InChIKey is KLBBTAKCQIIOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N.ClH.H2O/c1-20(2,3)23-14-4-5-19(15-6-10-17(21)11-7-15)16-8-12-18(22)13-9-16;;/h5-13,23H,4,14H2,1-3H3;1H;1H2.
What are the key properties of 4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate?
4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate has a molecular weight of 369.88 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-fluorophenyl)but-3-enyl-tert-butylazanium;chloride;hydrate is sourced from PubChem (CID 110168444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).