1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene

C26H35F3 — CID 23197826

IUPAC1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene
SMILESCCCCCCCCC1CCC(C2=CCC(c3cc(F)c(F)c(F)c3)C=C2)CC1
InChIInChI=1S/C26H35F3/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/h13-15,17-20,22H,2-12,16H2,1H3
InChIKeyJNBCTZCLHUUSJK-UHFFFAOYSA-N
MW404.56 g/mol
LogP8.63
Rot. Bonds9

About 1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene

1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene (PubChem CID 23197826) has the molecular formula C26H35F3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene
PubChem CID23197826
Molecular FormulaC26H35F3
Molecular Weight404.56 g/mol
Exact Mass404.27
IUPAC Name1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene
SMILESCCCCCCCCC1CCC(C2=CCC(c3cc(F)c(F)c(F)c3)C=C2)CC1
InChIInChI=1S/C26H35F3/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/h13-15,17-20,22H,2-12,16H2,1H3
InChIKeyJNBCTZCLHUUSJK-UHFFFAOYSA-N
XLogP8.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 58.63
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'}

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Related Compounds

1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene
CID 23197854
5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene
CID 139627527
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene
CID 139627532
2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene
CID 139627557
5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
CID 161202701
2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837354
2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 139627529
2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56624612
2-(4-butylcyclohexyl)-5-methylcyclohexa-1,3-diene
CID 139627561
2-heptyl-6-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867239
1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene
CID 67789259

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene (CID 23197826) is 1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene is CCCCCCCCC1CCC(C2=CCC(c3cc(F)c(F)c(F)c3)C=C2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene?
The InChIKey is JNBCTZCLHUUSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3/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/h13-15,17-20,22H,2-12,16H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene?
1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene has a molecular weight of 404.56 g/mol, XLogP of 8.63, 9 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-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene is sourced from PubChem (CID 23197826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).