1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene

C45H68F6 — CID 88511829

IUPAC1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene
SMILESCCCCCCCC1CCC(c2ccc(CCC(F)(F)F)cc2)CC1.CCCCCCCCC1CCC(c2ccc(CCC(F)(F)F)cc2)CC1
InChIInChI=1S/C23H35F3.C22H33F3/c1-2-3-4-5-6-7-8-19-9-13-21(14-10-19)22-15-11-20(12-16-22)17-18-23(24,25)26;1-2-3-4-5-6-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)16-17-22(23,24)25/h11-12,15-16,19,21H,2-10,13-14,17-18H2,1H3;10-11,14-15,18,20H,2-9,12-13,16-17H2,1H3
InChIKeyKLRUEIUVCDJLTF-UHFFFAOYSA-N
MW723.03 g/mol
LogP16.02
Rot. Bonds19

About 1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene

1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene (PubChem CID 88511829) has the molecular formula C45H68F6 and a molecular weight of 723.03 g/mol. Its IUPAC name is 1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene.

Molecular Properties

Compound Name1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene
PubChem CID88511829
Molecular FormulaC45H68F6
Molecular Weight723.03 g/mol
Exact Mass722.52
IUPAC Name1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene
SMILESCCCCCCCC1CCC(c2ccc(CCC(F)(F)F)cc2)CC1.CCCCCCCCC1CCC(c2ccc(CCC(F)(F)F)cc2)CC1
InChIInChI=1S/C23H35F3.C22H33F3/c1-2-3-4-5-6-7-8-19-9-13-21(14-10-19)22-15-11-20(12-16-22)17-18-23(24,25)26;1-2-3-4-5-6-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)16-17-22(23,24)25/h11-12,15-16,19,21H,2-10,13-14,17-18H2,1H3;10-11,14-15,18,20H,2-9,12-13,16-17H2,1H3
InChIKeyKLRUEIUVCDJLTF-UHFFFAOYSA-N
XLogP16.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.03
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene with MolForge

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Related Compounds

1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene
CID 21265220
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene?
The IUPAC name of 1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene (CID 88511829) is 1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene.
What is the SMILES notation for 1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene?
The canonical SMILES for 1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene is CCCCCCCC1CCC(c2ccc(CCC(F)(F)F)cc2)CC1.CCCCCCCCC1CCC(c2ccc(CCC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene?
The InChIKey is KLRUEIUVCDJLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3.C22H33F3/c1-2-3-4-5-6-7-8-19-9-13-21(14-10-19)22-15-11-20(12-16-22)17-18-23(24,25)26;1-2-3-4-5-6-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)16-17-22(23,24)25/h11-12,15-16,19,21H,2-10,13-14,17-18H2,1H3;10-11,14-15,18,20H,2-9,12-13,16-17H2,1H3.
What are the key properties of 1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene?
1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene has a molecular weight of 723.03 g/mol, XLogP of 16.02, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene is sourced from PubChem (CID 88511829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).