1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene

C15H13F — CID 146616776

IUPAC1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene
SMILESCCc1ccc(C#CC#CC2CC2)c(F)c1
InChIInChI=1S/C15H13F/c1-2-12-9-10-14(15(16)11-12)6-4-3-5-13-7-8-13/h9-11,13H,2,7-8H2,1H3
InChIKeyPLCKLESSWNOEHU-UHFFFAOYSA-N
MW212.27 g/mol
LogP3.15
Rot. Bonds1

About 1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene

1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene (PubChem CID 146616776) has the molecular formula C15H13F and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene.

Molecular Properties

Compound Name1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene
PubChem CID146616776
Molecular FormulaC15H13F
Molecular Weight212.27 g/mol
Exact Mass212.10
IUPAC Name1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene
SMILESCCc1ccc(C#CC#CC2CC2)c(F)c1
InChIInChI=1S/C15H13F/c1-2-12-9-10-14(15(16)11-12)6-4-3-5-13-7-8-13/h9-11,13H,2,7-8H2,1H3
InChIKeyPLCKLESSWNOEHU-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene 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-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene?
The IUPAC name of 1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene (CID 146616776) is 1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene.
What is the SMILES notation for 1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene?
The canonical SMILES for 1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene is CCc1ccc(C#CC#CC2CC2)c(F)c1.
What is the InChIKey of 1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene?
The InChIKey is PLCKLESSWNOEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F/c1-2-12-9-10-14(15(16)11-12)6-4-3-5-13-7-8-13/h9-11,13H,2,7-8H2,1H3.
What are the key properties of 1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene?
1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene has a molecular weight of 212.27 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropylbuta-1,3-diynyl)-4-ethyl-2-fluorobenzene is sourced from PubChem (CID 146616776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).