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

C28H36F4 — CID 23188504

IUPAC1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)C(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H36F4/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)28(31,32)27(29)30/h13-22,27H,2-12H2,1H3
InChIKeyCBOQSYHBDPXZHJ-UHFFFAOYSA-N
MW448.59 g/mol
LogP9.73
Rot. Bonds11

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

1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene (PubChem CID 23188504) has the molecular formula C28H36F4 and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene
PubChem CID23188504
Molecular FormulaC28H36F4
Molecular Weight448.59 g/mol
Exact Mass448.28
IUPAC Name1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)C(F)F)cc3)cc2)CC1
InChIInChI=1S/C28H36F4/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)28(31,32)27(29)30/h13-22,27H,2-12H2,1H3
InChIKeyCBOQSYHBDPXZHJ-UHFFFAOYSA-N
XLogP9.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539154
1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20539041
1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene
CID 23188588
2-hexyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385313
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 14985198
1-(4-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene
CID 67766470
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404

Frequently Asked Questions

What is the IUPAC name of 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene?
The IUPAC name of 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene (CID 23188504) is 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene.
What is the SMILES notation for 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene?
The canonical SMILES for 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene is CCCCCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)C(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene?
The InChIKey is CBOQSYHBDPXZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F4/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)28(31,32)27(29)30/h13-22,27H,2-12H2,1H3.
What are the key properties of 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene?
1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene has a molecular weight of 448.59 g/mol, XLogP of 9.73, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene is sourced from PubChem (CID 23188504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).