1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene

C28H35F5O — CID 20538917

IUPAC1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H35F5O/c1-2-3-4-5-6-7-8-21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-17-19-26(20-18-25)34-28(32,33)27(29,30)31/h13-22H,2-12H2,1H3
InChIKeyBERKWMYGVRLAOI-UHFFFAOYSA-N
MW482.58 g/mol
LogP9.91
Rot. Bonds11

About 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene

1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene (PubChem CID 20538917) has the molecular formula C28H35F5O and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
PubChem CID20538917
Molecular FormulaC28H35F5O
Molecular Weight482.58 g/mol
Exact Mass482.26
IUPAC Name1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H35F5O/c1-2-3-4-5-6-7-8-21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-17-19-26(20-18-25)34-28(32,33)27(29,30)31/h13-22H,2-12H2,1H3
InChIKeyBERKWMYGVRLAOI-UHFFFAOYSA-N
XLogP9.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 59.91
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'}

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Related Compounds

1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
CID 20538913
1-(4-butylcyclohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)phenyl]benzene
CID 20539009
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene
CID 23193009

Frequently Asked Questions

What is the IUPAC name of 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene?
The IUPAC name of 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene (CID 20538917) is 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene.
What is the SMILES notation for 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene?
The canonical SMILES for 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene is CCCCCCCCC1CCC(c2ccc(-c3ccc(OC(F)(F)C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene?
The InChIKey is BERKWMYGVRLAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F5O/c1-2-3-4-5-6-7-8-21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-17-19-26(20-18-25)34-28(32,33)27(29,30)31/h13-22H,2-12H2,1H3.
What are the key properties of 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene?
1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene has a molecular weight of 482.58 g/mol, XLogP of 9.91, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene is sourced from PubChem (CID 20538917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).