5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene

C26H39F3 — CID 67923341

IUPAC5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene
SMILESCCCCCCC1CCC(CCc2cc(F)c(F)c(F)c2)(C2CCCCC2)CC1
InChIInChI=1S/C26H39F3/c1-2-3-4-6-9-20-12-15-26(16-13-20,22-10-7-5-8-11-22)17-14-21-18-23(27)25(29)24(28)19-21/h18-20,22H,2-17H2,1H3
InChIKeyLDTRCGZDLXKMPV-UHFFFAOYSA-N
MW408.59 g/mol
LogP8.76
Rot. Bonds9

About 5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene

5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene (PubChem CID 67923341) has the molecular formula C26H39F3 and a molecular weight of 408.59 g/mol. Its IUPAC name is 5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene
PubChem CID67923341
Molecular FormulaC26H39F3
Molecular Weight408.59 g/mol
Exact Mass408.30
IUPAC Name5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene
SMILESCCCCCCC1CCC(CCc2cc(F)c(F)c(F)c2)(C2CCCCC2)CC1
InChIInChI=1S/C26H39F3/c1-2-3-4-6-9-20-12-15-26(16-13-20,22-10-7-5-8-11-22)17-14-21-18-23(27)25(29)24(28)19-21/h18-20,22H,2-17H2,1H3
InChIKeyLDTRCGZDLXKMPV-UHFFFAOYSA-N
XLogP8.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 58.76
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'}

Analyze 5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[4-(5-cyclopentylpentyl)cyclohexyl]ethyl]-1,2,3-trifluorobenzene
CID 22446764
4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 57165971
4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
CID 57025886
4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane
CID 70810857
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 20653978
(4-butyl-1-cycloheptylcyclohexyl)methanamine
CID 82933672
1-butyl-1-cycloheptylcycloheptane
CID 140610618
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene (CID 67923341) is 5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene is CCCCCCC1CCC(CCc2cc(F)c(F)c(F)c2)(C2CCCCC2)CC1.
What is the InChIKey of 5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene?
The InChIKey is LDTRCGZDLXKMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F3/c1-2-3-4-6-9-20-12-15-26(16-13-20,22-10-7-5-8-11-22)17-14-21-18-23(27)25(29)24(28)19-21/h18-20,22H,2-17H2,1H3.
What are the key properties of 5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene?
5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene has a molecular weight of 408.59 g/mol, XLogP of 8.76, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 67923341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).