1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene

C24H26F2 — CID 20683357

IUPAC1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene
SMILESCc1cc(C#Cc2c(F)cc(C3CCC(C)CC3)cc2F)cc(C)c1C
InChIInChI=1S/C24H26F2/c1-15-5-8-20(9-6-15)21-13-23(25)22(24(26)14-21)10-7-19-11-16(2)18(4)17(3)12-19/h11-15,20H,5-6,8-9H2,1-4H3
InChIKeyLCWRMFYNEUPRRQ-UHFFFAOYSA-N
MW352.47 g/mol
LogP6.58
Rot. Bonds1

About 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene

1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene (PubChem CID 20683357) has the molecular formula C24H26F2 and a molecular weight of 352.47 g/mol. Its IUPAC name is 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene
PubChem CID20683357
Molecular FormulaC24H26F2
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene
SMILESCc1cc(C#Cc2c(F)cc(C3CCC(C)CC3)cc2F)cc(C)c1C
InChIInChI=1S/C24H26F2/c1-15-5-8-20(9-6-15)21-13-23(25)22(24(26)14-21)10-7-19-11-16(2)18(4)17(3)12-19/h11-15,20H,5-6,8-9H2,1-4H3
InChIKeyLCWRMFYNEUPRRQ-UHFFFAOYSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene
CID 20683257
2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene
CID 21359869
5-ethynyl-1,3-difluoro-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene
CID 54027024
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 20708995
2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile
CID 22942556
2-fluoro-1,3-dimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 134509872
1,3-difluoro-5-(4-methylcyclohexyl)benzene
CID 18720773
5-[2-[4-[2-[2-fluoro-4-[(4-methylcyclohexyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-1,2,3-trimethylbenzene
CID 21360213
2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenol
CID 71101076
2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene
CID 21359837
[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate
CID 146262167

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene?
The IUPAC name of 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene (CID 20683357) is 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene?
The canonical SMILES for 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene is Cc1cc(C#Cc2c(F)cc(C3CCC(C)CC3)cc2F)cc(C)c1C.
What is the InChIKey of 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene?
The InChIKey is LCWRMFYNEUPRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2/c1-15-5-8-20(9-6-15)21-13-23(25)22(24(26)14-21)10-7-19-11-16(2)18(4)17(3)12-19/h11-15,20H,5-6,8-9H2,1-4H3.
What are the key properties of 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene?
1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene has a molecular weight of 352.47 g/mol, XLogP of 6.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene is sourced from PubChem (CID 20683357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).