1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene

C15H17F — CID 122468495

IUPAC1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene
SMILESC#CC1(F)CCC(c2ccc(C)cc2)CC1
InChIInChI=1S/C15H17F/c1-3-15(16)10-8-14(9-11-15)13-6-4-12(2)5-7-13/h1,4-7,14H,8-11H2,2H3
InChIKeyWJMVCALYBNNKAI-UHFFFAOYSA-N
MW216.30 g/mol
LogP3.99
Rot. Bonds1

About 1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene

1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene (PubChem CID 122468495) has the molecular formula C15H17F and a molecular weight of 216.30 g/mol. Its IUPAC name is 1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene
PubChem CID122468495
Molecular FormulaC15H17F
Molecular Weight216.30 g/mol
Exact Mass216.13
IUPAC Name1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene
SMILESC#CC1(F)CCC(c2ccc(C)cc2)CC1
InChIInChI=1S/C15H17F/c1-3-15(16)10-8-14(9-11-15)13-6-4-12(2)5-7-13/h1,4-7,14H,8-11H2,2H3
InChIKeyWJMVCALYBNNKAI-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene?
The IUPAC name of 1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene (CID 122468495) is 1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene.
What is the SMILES notation for 1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene?
The canonical SMILES for 1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene is C#CC1(F)CCC(c2ccc(C)cc2)CC1.
What is the InChIKey of 1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene?
The InChIKey is WJMVCALYBNNKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F/c1-3-15(16)10-8-14(9-11-15)13-6-4-12(2)5-7-13/h1,4-7,14H,8-11H2,2H3.
What are the key properties of 1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene?
1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene has a molecular weight of 216.30 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynyl-4-fluorocyclohexyl)-4-methylbenzene is sourced from PubChem (CID 122468495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).