1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene

C28H32F4O — CID 19810267

IUPAC1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
SMILESCCCCCCc1ccc(C2CCC(C#Cc3ccc(OC(F)(F)C(F)F)cc3)CC2)cc1
InChIInChI=1S/C28H32F4O/c1-2-3-4-5-6-21-9-15-24(16-10-21)25-17-11-22(12-18-25)7-8-23-13-19-26(20-14-23)33-28(31,32)27(29)30/h9-10,13-16,19-20,22,25,27H,2-6,11-12,17-18H2,1H3
InChIKeyHLLHKZDUIITQML-UHFFFAOYSA-N
MW460.56 g/mol
LogP8.37
Rot. Bonds9

About 1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene

1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene (PubChem CID 19810267) has the molecular formula C28H32F4O and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
PubChem CID19810267
Molecular FormulaC28H32F4O
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC Name1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
SMILESCCCCCCc1ccc(C2CCC(C#Cc3ccc(OC(F)(F)C(F)F)cc3)CC2)cc1
InChIInChI=1S/C28H32F4O/c1-2-3-4-5-6-21-9-15-24(16-10-21)25-17-11-22(12-18-25)7-8-23-13-19-26(20-14-23)33-28(31,32)27(29)30/h9-10,13-16,19-20,22,25,27H,2-6,11-12,17-18H2,1H3
InChIKeyHLLHKZDUIITQML-UHFFFAOYSA-N
XLogP8.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
CID 19810301
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
1-hexyl-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]cyclohexyl]benzene
CID 19984122
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-butyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-heptyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-hexyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-pentyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene
CID 173394264
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
CID 19985066
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 88624426

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene?
The IUPAC name of 1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene (CID 19810267) is 1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene.
What is the SMILES notation for 1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene?
The canonical SMILES for 1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene is CCCCCCc1ccc(C2CCC(C#Cc3ccc(OC(F)(F)C(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene?
The InChIKey is HLLHKZDUIITQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4O/c1-2-3-4-5-6-21-9-15-24(16-10-21)25-17-11-22(12-18-25)7-8-23-13-19-26(20-14-23)33-28(31,32)27(29)30/h9-10,13-16,19-20,22,25,27H,2-6,11-12,17-18H2,1H3.
What are the key properties of 1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene?
1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene has a molecular weight of 460.56 g/mol, XLogP of 8.37, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene is sourced from PubChem (CID 19810267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).