N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine

C29H24FN — CID 101451121

IUPACN-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine
SMILESFC(c1ccccc1)(c1ccccc1)C(C#Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C29H24FN/c30-29(26-17-9-3-10-18-26,27-19-11-4-12-20-27)28(22-21-24-13-5-1-6-14-24)31-23-25-15-7-2-8-16-25/h1-20,28,31H,23H2
InChIKeyBBBKVXSHTZKFFO-UHFFFAOYSA-N
MW405.52 g/mol
LogP6.11
Rot. Bonds6

About N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine

N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine (PubChem CID 101451121) has the molecular formula C29H24FN and a molecular weight of 405.52 g/mol. Its IUPAC name is N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine.

Molecular Properties

Compound NameN-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine
PubChem CID101451121
Molecular FormulaC29H24FN
Molecular Weight405.52 g/mol
Exact Mass405.19
IUPAC NameN-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine
SMILESFC(c1ccccc1)(c1ccccc1)C(C#Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C29H24FN/c30-29(26-17-9-3-10-18-26,27-19-11-4-12-20-27)28(22-21-24-13-5-1-6-14-24)31-23-25-15-7-2-8-16-25/h1-20,28,31H,23H2
InChIKeyBBBKVXSHTZKFFO-UHFFFAOYSA-N
XLogP6.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-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 N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine?
The IUPAC name of N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine (CID 101451121) is N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine.
What is the SMILES notation for N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine?
The canonical SMILES for N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine is FC(c1ccccc1)(c1ccccc1)C(C#Cc1ccccc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine?
The InChIKey is BBBKVXSHTZKFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN/c30-29(26-17-9-3-10-18-26,27-19-11-4-12-20-27)28(22-21-24-13-5-1-6-14-24)31-23-25-15-7-2-8-16-25/h1-20,28,31H,23H2.
What are the key properties of N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine?
N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine has a molecular weight of 405.52 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine is sourced from PubChem (CID 101451121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).