1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene

C26H37F3 — CID 67589726

IUPAC1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene
SMILESCCC/C=C/CCCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C26H37F3/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)23-17-24(27)26(29)25(28)18-23/h4-5,17-22H,2-3,6-16H2,1H3/b5-4+
InChIKeyOLTVGPCIOOVMMD-SNAWJCMRSA-N
MW406.58 g/mol
LogP8.71
Rot. Bonds8

About 1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene

1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 67589726) has the molecular formula C26H37F3 and a molecular weight of 406.58 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene
PubChem CID67589726
Molecular FormulaC26H37F3
Molecular Weight406.58 g/mol
Exact Mass406.28
IUPAC Name1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene
SMILESCCC/C=C/CCCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C26H37F3/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)23-17-24(27)26(29)25(28)18-23/h4-5,17-22H,2-3,6-16H2,1H3/b5-4+
InChIKeyOLTVGPCIOOVMMD-SNAWJCMRSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.58
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-5-[4-(4-hex-2-enylcyclohexyl)cyclohexyl]benzene
CID 54188231
1,2,3-trifluoro-5-[4-[4-[(E)-hex-2-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589936
1,2,3-trifluoro-5-[4-[2-(4-hex-4-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54387673
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene
CID 19695248
1,2,3-trifluoro-5-[2-[4-(4-hept-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54493885
2-heptyl-6-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867239
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081
1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene
CID 67789259
1,2-difluoro-3-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 71202451

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene (CID 67589726) is 1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene is CCC/C=C/CCCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene?
The InChIKey is OLTVGPCIOOVMMD-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H37F3/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)21-13-15-22(16-14-21)23-17-24(27)26(29)25(28)18-23/h4-5,17-22H,2-3,6-16H2,1H3/b5-4+.
What are the key properties of 1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene?
1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 406.58 g/mol, XLogP of 8.71, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[4-[4-[(E)-oct-4-enyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 67589726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).