5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine

C14H16FN — CID 135336365

IUPAC5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine
SMILESCC#CCC1=CC=CC(N)C1(F)CC#CC
InChIInChI=1S/C14H16FN/c1-3-5-8-12-9-7-10-13(16)14(12,15)11-6-4-2/h7,9-10,13H,8,11,16H2,1-2H3
InChIKeyIYADGZDQWFHSKA-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.35
Rot. Bonds2

About 5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine

5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine (PubChem CID 135336365) has the molecular formula C14H16FN and a molecular weight of 217.29 g/mol. Its IUPAC name is 5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine
PubChem CID135336365
Molecular FormulaC14H16FN
Molecular Weight217.29 g/mol
Exact Mass217.13
IUPAC Name5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine
SMILESCC#CCC1=CC=CC(N)C1(F)CC#CC
InChIInChI=1S/C14H16FN/c1-3-5-8-12-9-7-10-13(16)14(12,15)11-6-4-2/h7,9-10,13H,8,11,16H2,1-2H3
InChIKeyIYADGZDQWFHSKA-UHFFFAOYSA-N
XLogP2.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-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 5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine?
The IUPAC name of 5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine (CID 135336365) is 5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine is CC#CCC1=CC=CC(N)C1(F)CC#CC.
What is the InChIKey of 5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine?
The InChIKey is IYADGZDQWFHSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN/c1-3-5-8-12-9-7-10-13(16)14(12,15)11-6-4-2/h7,9-10,13H,8,11,16H2,1-2H3.
What are the key properties of 5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine?
5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine has a molecular weight of 217.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(but-2-ynyl)-6-fluorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 135336365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).