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

C26H28F4O — CID 19810301

IUPAC1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
SMILESCCCCc1ccc(C2CCC(C#Cc3ccc(OC(F)(F)C(F)F)cc3)CC2)cc1
InChIInChI=1S/C26H28F4O/c1-2-3-4-19-7-13-22(14-8-19)23-15-9-20(10-16-23)5-6-21-11-17-24(18-12-21)31-26(29,30)25(27)28/h7-8,11-14,17-18,20,23,25H,2-4,9-10,15-16H2,1H3
InChIKeyPOCADLGAHHEONO-UHFFFAOYSA-N
MW432.50 g/mol
LogP7.59
Rot. Bonds7

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

1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene (PubChem CID 19810301) has the molecular formula C26H28F4O and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
PubChem CID19810301
Molecular FormulaC26H28F4O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
SMILESCCCCc1ccc(C2CCC(C#Cc3ccc(OC(F)(F)C(F)F)cc3)CC2)cc1
InChIInChI=1S/C26H28F4O/c1-2-3-4-19-7-13-22(14-8-19)23-15-9-20(10-16-23)5-6-21-11-17-24(18-12-21)31-26(29,30)25(27)28/h7-8,11-14,17-18,20,23,25H,2-4,9-10,15-16H2,1H3
InChIKeyPOCADLGAHHEONO-UHFFFAOYSA-N
XLogP7.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
CID 19810267
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-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
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-[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-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-[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
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene?
The IUPAC name of 1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene (CID 19810301) is 1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene.
What is the SMILES notation for 1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene?
The canonical SMILES for 1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene is CCCCc1ccc(C2CCC(C#Cc3ccc(OC(F)(F)C(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene?
The InChIKey is POCADLGAHHEONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4O/c1-2-3-4-19-7-13-22(14-8-19)23-15-9-20(10-16-23)5-6-21-11-17-24(18-12-21)31-26(29,30)25(27)28/h7-8,11-14,17-18,20,23,25H,2-4,9-10,15-16H2,1H3.
What are the key properties of 1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene?
1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene has a molecular weight of 432.50 g/mol, XLogP of 7.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene is sourced from PubChem (CID 19810301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).