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

C31H43F3 — CID 67766470

IUPAC1-(4-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(C(F)C(F)(F)CCC)cc3)cc2)CC1
InChIInChI=1S/C31H43F3/c1-3-5-6-7-8-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-19-21-29(22-20-28)30(32)31(33,34)23-4-2/h15-22,24-25,30H,3-14,23H2,1-2H3
InChIKeyKAIPZVBLOBSXKD-UHFFFAOYSA-N
MW472.68 g/mol
LogP10.82
Rot. Bonds13

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

1-(4-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene (PubChem CID 67766470) has the molecular formula C31H43F3 and a molecular weight of 472.68 g/mol. Its IUPAC name is 1-(4-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene
PubChem CID67766470
Molecular FormulaC31H43F3
Molecular Weight472.68 g/mol
Exact Mass472.33
IUPAC Name1-(4-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(C(F)C(F)(F)CCC)cc3)cc2)CC1
InChIInChI=1S/C31H43F3/c1-3-5-6-7-8-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-19-21-29(22-20-28)30(32)31(33,34)23-4-2/h15-22,24-25,30H,3-14,23H2,1-2H3
InChIKeyKAIPZVBLOBSXKD-UHFFFAOYSA-N
XLogP10.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene
CID 23188519
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-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene
CID 23188504
1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene
CID 23188588
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539154
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062

Frequently Asked Questions

What is the IUPAC name of 1-(4-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene?
The IUPAC name of 1-(4-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene (CID 67766470) is 1-(4-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene.
What is the SMILES notation for 1-(4-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene?
The canonical SMILES for 1-(4-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene is CCCCCCCCC1CCC(c2ccc(-c3ccc(C(F)C(F)(F)CCC)cc3)cc2)CC1.
What is the InChIKey of 1-(4-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene?
The InChIKey is KAIPZVBLOBSXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F3/c1-3-5-6-7-8-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-19-21-29(22-20-28)30(32)31(33,34)23-4-2/h15-22,24-25,30H,3-14,23H2,1-2H3.
What are the key properties of 1-(4-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene?
1-(4-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene has a molecular weight of 472.68 g/mol, XLogP of 10.82, 13 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-(1,2,2-trifluoropentyl)phenyl]benzene is sourced from PubChem (CID 67766470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).