1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene

C25H28F6O2 — CID 54515856

IUPAC1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene
SMILESCCOCCC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C25H28F6O2/c1-2-32-16-15-17-3-5-18(6-4-17)19-7-9-20(10-8-19)21-11-13-22(14-12-21)33-25(30,31)23(26)24(27,28)29/h7-14,17-18,23H,2-6,15-16H2,1H3
InChIKeyYMIZIAYXEIVLQW-UHFFFAOYSA-N
MW474.49 g/mol
LogP7.93
Rot. Bonds9

About 1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene

1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene (PubChem CID 54515856) has the molecular formula C25H28F6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene.

Molecular Properties

Compound Name1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene
PubChem CID54515856
Molecular FormulaC25H28F6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene
SMILESCCOCCC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C25H28F6O2/c1-2-32-16-15-17-3-5-18(6-4-17)19-7-9-20(10-8-19)21-11-13-22(14-12-21)33-25(30,31)23(26)24(27,28)29/h7-14,17-18,23H,2-6,15-16H2,1H3
InChIKeyYMIZIAYXEIVLQW-UHFFFAOYSA-N
XLogP7.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(ethoxymethoxy)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene
CID 22080230
1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene
CID 23193009
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[[4-[4-(4-propylcyclohexyl)phenyl]phenoxy]methyl]benzene
CID 22080361
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 22080296
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzene
CID 22080079
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene
CID 22080337
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(1-methoxyethoxy)cyclohexyl]phenyl]benzene
CID 22080163
1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[4-(2-methoxyethyl)cyclohexyl]phenyl]benzene
CID 54167691
1,3-difluoro-2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-5-(4-propylcyclohexyl)benzene
CID 22080320
2-fluoro-1-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 139656988
4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene
CID 22080372
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 22080335

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene?
The IUPAC name of 1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene (CID 54515856) is 1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene.
What is the SMILES notation for 1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene?
The canonical SMILES for 1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene is CCOCCC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene?
The InChIKey is YMIZIAYXEIVLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6O2/c1-2-32-16-15-17-3-5-18(6-4-17)19-7-9-20(10-8-19)21-11-13-22(14-12-21)33-25(30,31)23(26)24(27,28)29/h7-14,17-18,23H,2-6,15-16H2,1H3.
What are the key properties of 1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene?
1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene has a molecular weight of 474.49 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene is sourced from PubChem (CID 54515856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).