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

C22H22F2 — CID 20683257

IUPAC1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2c(F)cc(C3CCC(C)CC3)cc2F)cc1
InChIInChI=1S/C22H22F2/c1-15-3-7-17(8-4-15)9-12-20-21(23)13-19(14-22(20)24)18-10-5-16(2)6-11-18/h3-4,7-8,13-14,16,18H,5-6,10-11H2,1-2H3
InChIKeyZUVDURWJVQZRSX-UHFFFAOYSA-N
MW324.41 g/mol
LogP5.97
Rot. Bonds1

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

1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 20683257) has the molecular formula C22H22F2 and a molecular weight of 324.41 g/mol. Its IUPAC name is 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID20683257
Molecular FormulaC22H22F2
Molecular Weight324.41 g/mol
Exact Mass324.17
IUPAC Name1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2c(F)cc(C3CCC(C)CC3)cc2F)cc1
InChIInChI=1S/C22H22F2/c1-15-3-7-17(8-4-15)9-12-20-21(23)13-19(14-22(20)24)18-10-5-16(2)6-11-18/h3-4,7-8,13-14,16,18H,5-6,10-11H2,1-2H3
InChIKeyZUVDURWJVQZRSX-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.41
LogP ≤ 55.97
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-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene
CID 20683357
2-[3,5-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867786
1-methoxy-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 159401504
(2R,4aR,8aR)-2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809824
1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 101164594
5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 101164600
1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21359770
[2,6-difluoro-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]phenyl] thiocyanate
CID 146262167
6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858588
1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 21359772
2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylphenyl)phenyl]benzene;methane;molecular hydrogen
CID 161261914

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene (CID 20683257) is 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene is Cc1ccc(C#Cc2c(F)cc(C3CCC(C)CC3)cc2F)cc1.
What is the InChIKey of 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is ZUVDURWJVQZRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2/c1-15-3-7-17(8-4-15)9-12-20-21(23)13-19(14-22(20)24)18-10-5-16(2)6-11-18/h3-4,7-8,13-14,16,18H,5-6,10-11H2,1-2H3.
What are the key properties of 1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene?
1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 324.41 g/mol, XLogP of 5.97, 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-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 20683257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).