1-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene

C15H16F2 — CID 162402015

IUPAC1-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene
SMILESCc1ccc(C#CC2CCC(F)(F)CC2)cc1
InChIInChI=1S/C15H16F2/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(16,17)11-9-14/h2-5,14H,8-11H2,1H3
InChIKeyCBEJGULGXLPLAT-UHFFFAOYSA-N
MW234.29 g/mol
LogP4.17
Rot. Bonds

About 1-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene

1-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene (PubChem CID 162402015) has the molecular formula C15H16F2 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene
PubChem CID162402015
Molecular FormulaC15H16F2
Molecular Weight234.29 g/mol
Exact Mass234.12
IUPAC Name1-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene
SMILESCc1ccc(C#CC2CCC(F)(F)CC2)cc1
InChIInChI=1S/C15H16F2/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(16,17)11-9-14/h2-5,14H,8-11H2,1H3
InChIKeyCBEJGULGXLPLAT-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 54.17
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-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene?
The IUPAC name of 1-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene (CID 162402015) is 1-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene?
The canonical SMILES for 1-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene is Cc1ccc(C#CC2CCC(F)(F)CC2)cc1.
What is the InChIKey of 1-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene?
The InChIKey is CBEJGULGXLPLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(16,17)11-9-14/h2-5,14H,8-11H2,1H3.
What are the key properties of 1-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene?
1-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene has a molecular weight of 234.29 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-difluorocyclohexyl)ethynyl]-4-methylbenzene is sourced from PubChem (CID 162402015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).