2-fluoro-2-phenylpent-4-yn-1-amine

C11H12FN — CID 112566289

IUPAC2-fluoro-2-phenylpent-4-yn-1-amine
SMILESC#CCC(F)(CN)c1ccccc1
InChIInChI=1S/C11H12FN/c1-2-8-11(12,9-13)10-6-4-3-5-7-10/h1,3-7H,8-9,13H2
InChIKeyZVBQTACAQSZEKT-UHFFFAOYSA-N
MW177.22 g/mol
LogP1.83
Rot. Bonds3

About 2-fluoro-2-phenylpent-4-yn-1-amine

2-fluoro-2-phenylpent-4-yn-1-amine (PubChem CID 112566289) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is 2-fluoro-2-phenylpent-4-yn-1-amine.

Molecular Properties

Compound Name2-fluoro-2-phenylpent-4-yn-1-amine
PubChem CID112566289
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name2-fluoro-2-phenylpent-4-yn-1-amine
SMILESC#CCC(F)(CN)c1ccccc1
InChIInChI=1S/C11H12FN/c1-2-8-11(12,9-13)10-6-4-3-5-7-10/h1,3-7H,8-9,13H2
InChIKeyZVBQTACAQSZEKT-UHFFFAOYSA-N
XLogP1.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-2-phenylpent-4-yn-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 2-fluoro-2-phenylpent-4-yn-1-amine?
The IUPAC name of 2-fluoro-2-phenylpent-4-yn-1-amine (CID 112566289) is 2-fluoro-2-phenylpent-4-yn-1-amine.
What is the SMILES notation for 2-fluoro-2-phenylpent-4-yn-1-amine?
The canonical SMILES for 2-fluoro-2-phenylpent-4-yn-1-amine is C#CCC(F)(CN)c1ccccc1.
What is the InChIKey of 2-fluoro-2-phenylpent-4-yn-1-amine?
The InChIKey is ZVBQTACAQSZEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN/c1-2-8-11(12,9-13)10-6-4-3-5-7-10/h1,3-7H,8-9,13H2.
What are the key properties of 2-fluoro-2-phenylpent-4-yn-1-amine?
2-fluoro-2-phenylpent-4-yn-1-amine has a molecular weight of 177.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-phenylpent-4-yn-1-amine is sourced from PubChem (CID 112566289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).